Molecule Details

SAD-SAT-f0a2747f-9 View Submission
C=CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1
Molecular Properties
SMILES:
C=CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1
MW: 386.03
Fraction sp3: 0.4
HBA: 4
HBD: 0
Rotatable Bonds: 5
TPSA: 57.69
cLogP: 1.55
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: EN300-6669981
Enamine SCR: Z2285377565
Enamine REAL: Z2285377565
Enamine Extended REAL: m_273270____10883280____10884640
Mcule: MCULE-8213073646
MolPort: MolPort-044-378-577

Activated haloaromatics

Filter9_metal

aryl bromide

O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.375

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.369

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N#CCCS(=O)(=O)c1ccc(Br)cc1

MAR-TRE-1c920f6f-80
0.367

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.364

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.358

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C=CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-18
0.353

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.353

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C#CCN1CCN(C(=O)C=C)CC1

TOB-UNK-c2aba166-2
0.350

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C=CC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-26
0.348

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C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-2
0.343

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.343

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1

SAD-SAT-b55127ae-5
0.343

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.343

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C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-8
0.338

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C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.338

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-3
0.338

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.338

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-10dfa458-5
0.338

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.338

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C=CC(=O)N1CCN(S(=O)(=O)CC)CC1

AHN-SAT-02ef6d10-7
0.333

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C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

JAG-SYN-9c2cd0bd-1
0.329

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.329

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1

DRR-IMP-dff87f5e-7
0.329

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.325

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.316

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.316

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.315

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C=CC(=O)N1CCN(C(=O)Cc2cccc(Cl)c2)CC1

SAD-SAT-b55127ae-1
0.311

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C=CC(=O)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-34
0.311

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-4
0.310

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-7
0.310

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C=CC(=O)N1CCN(C(=O)c2cccs2)CC1

MAK-UNK-6ca90168-21
0.309

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C=CC(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1

AHN-SAT-02ef6d10-5
0.307

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C=CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

DAV-IMP-59dd6621-23
0.306

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.304

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C=CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-16
0.300

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C=CC(=O)N1CCN(S(=O)(=O)C2=CCC=C2)CC1

SAD-SAT-3a925b8b-10
0.300

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CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.297

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C=CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-10dfa458-6
0.296

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.296

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C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1

MAT-POS-2db6411e-1
0.294

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1

JAN-GHE-4287bd1a-1
0.293

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-2
0.293

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-3
0.292

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C=CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-12
0.290

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CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-4
0.288

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C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.283

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C=CC(=O)N1CCN(Cc2cccc3c(CCNS(C)(=O)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-7
0.283

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C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-2
0.283

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C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.282

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C=CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

STU-CHA-83dacf15-2
0.281

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C=CC(=O)N1CCN(Cc2cccc3c(CC(N)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-9
0.279

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C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.279

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C=CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-14
0.278

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.276

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.276

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NS(=O)(=O)c1ccc(Br)c(CCN2CCCN(C(=O)CCl)CC2)c1

PED-UNI-89deb5c9-1
0.276

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.275

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C=CC(=O)N1CCN(Cc2ccc(CNC(=O)CNCc3c[nH]c4ccc(F)cc34)cc2)CC1

MAK-UNK-10dfa458-15
0.275

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C=CC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-2
0.273

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-5
0.272

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCN(C)CC4)c23)CC1

SEA-TRI-98d2cd42-1
0.268

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15
0.268

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C=CC(=O)N1CCN(CC2=CNC3C=CC(C#N)=CC23)CC1

JAN-GHE-bf40f168-9
0.267

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N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1

MAR-TRE-0fda4e82-39
0.264

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C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1

SAD-SAT-b55127ae-7
0.259

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2C)CC1

HEI-REL-0c990a45-1
0.256

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C=CC(=O)N1CCN(Cc2cc(C)cc(Nc3ccc(NCC)cc3C#N)c2)CC1

MAK-UNK-10dfa458-13
0.253

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.250

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.250

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)CC1

JAN-GHE-6413aaf8-1
0.250

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CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1

JAN-GHE-1d98ec1c-10
0.247

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N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.247

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(C(=O)CCl)CC1)CCC2

PAU-UNI-2d648ace-1
0.245

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.244

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1

HEI-REL-0c990a45-2
0.244

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C=CC(=O)N1CCN(C2(c3cccc(Cl)c3)CCO2)CC1

MED-COV-4280ac29-32
0.244

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.244

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.244

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NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.244

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C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

SAD-SAT-1f400d17-2
0.243

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C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.243

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C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-2
0.242

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C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-2
0.242

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CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

JAN-GHE-1d98ec1c-1
0.241

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)[C@@H]4CCCN4)c[nH]c23)CC1

JAN-GHE-6413aaf8-6
0.240

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O=C(CF)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-24
0.240

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.240

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C=CC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1

SAD-SAT-1f400d17-10
0.237

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O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.237

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1

JAY-UNK-11f5bdbd-1
0.237

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)CCCN(C)C)c[nH]c23)CC1

JAN-GHE-6413aaf8-8
0.235

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O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.234

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C=CC(=O)N1CSC1

SAD-SAT-edc8a235-6
0.232

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C=CC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1

SAD-SAT-2ceae68f-7
0.231

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N=S(=O)(CCN1CCN(C(=O)CCl)CC1)c1ccnc2cc(Cl)ccc12

ATU-SYN-3e3fbfe4-1
0.229

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C=CS(=O)(=O)CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1

MAK-UNK-752736de-9
0.229

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1

SAD-SAT-2ceae68f-4
0.228

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C=CC(=O)N1CCC(C(=O)N2CCc3c(cccc3S(N)(=O)=O)C2)CC1

SAD-SAT-b55127ae-9
0.228

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CC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-6
0.227

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Discussion:

Contributor: Sadit Joarder, SATEC - Mon, 01 Jun 2020 07:31:46 +0000