Molecule Details

SAD-SAT-581007d4-4 View Submission
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1
MW: 345.09
Fraction sp3: 0.5
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 83.71
cLogP: 0.53
Covalent Warhead: ✔️
Covalent Fragment: ✗

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.672

View
Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-2
0.600

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(NCC(C)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-af83ef51-17
0.537

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1

PAU-UNI-8cdd41c7-1
0.517

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.500

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NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

SEL-UNI-cd366922-7
0.500

View
COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.478

View
O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

MAT-POS-2db6411e-2
0.477

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

SAD-SAT-581007d4-7
0.477

View
O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1

SAD-SAT-581007d4-1
0.477

View
O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.468

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CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-16
0.466

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.459

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.459

View
Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.456

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

JIA-UNI-93b03cae-1
0.455

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(N)cc2C#N)c1

MAK-UNK-849bee6c-19
0.452

View
O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.452

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1

MIH-UNI-e573136b-4
0.442

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.439

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.439

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

AAR-POS-d2a4d1df-35
0.439

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

MED-COV-4280ac29-15
0.439

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-27
0.439

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.439

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-LAB-efb042c5-5
0.439

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Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.439

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-68
0.439

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.435

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cc(NC(=O)CCl)nc(C#N)n2)c1

MAK-UNK-849bee6c-25
0.432

View
CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)nc(C#N)n1

MAK-UNK-849bee6c-22
0.432

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.431

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.431

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.431

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc2c1

DAR-DIA-fb20be43-12
0.430

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cccc2c1

DAR-DIA-fb20be43-9
0.430

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CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

JOK-SYG-18591e8f-1
0.429

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NS(=O)(=O)c1cc(Cl)cc(C(=O)N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-6
0.429

View
O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.426

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

MIH-UNI-e573136b-5
0.425

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.424

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.424

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COC(=O)C(NS(=O)(=O)NS(N)(=O)=O)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-af83ef51-14
0.424

View
CNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-849bee6c-18
0.424

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

MAK-UNK-7c9d1431-14
0.423

View
COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.423

View
CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)cc(C#N)n1

MAK-UNK-849bee6c-21
0.420

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C=Cc1cc(NCC)ccc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-19
0.420

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CNS(=O)(=O)c1ccc2ccc(CN3CCN(C(=O)CCl)CC3)cc2c1

TAM-UNI-d1c3dd9f-6
0.418

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NCC#N)cc2C#N)c1

MAK-UNK-10dfa458-43
0.414

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.414

View
Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.412

View
NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-594fbbb6-3
0.410

View
NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-bb610069-3
0.410

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NC(=O)CCl)cc2C#N)c1

MAK-UNK-849bee6c-24
0.409

View
CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-af83ef51-22
0.409

View
O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.406

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.406

View
O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.403

View
O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.403

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.403

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.403

View
N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.403

View
COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC

SAD-SAT-65574d3f-10
0.403

View
CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)n1

MAK-UNK-849bee6c-20
0.402

View
CCNc1cnc(C#N)nc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-23
0.402

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.400

View
CS(=O)(=O)N1CCc2ccc(CN3CCN(C(=O)CCl)CC3)cc2C1

TAM-UNI-d1c3dd9f-5
0.400

View
O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.392

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

AAR-POS-0daf6b7e-3
0.389

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

RHE-UNK-eb059eb9-1
0.389

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36
0.389

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6
0.389

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.389

View
O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.388

View
Nc1csc(O)c1CN1CCN(C(=O)CCl)CC1

ASH-SAT-43770c7d-5
0.386

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2nc(C#N)ncc2NC(=O)CCl)c1

MAK-UNK-849bee6c-26
0.383

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.382

View
O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.382

View
O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.382

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.382

View
CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1

JOK-SYG-6ec557d2-1
0.381

View
Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.380

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAR-TRE-6a44bbf2-26
0.380

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-7c9d1431-8
0.380

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-25
0.379

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AHN-SAT-de2502ba-8
0.379

View
O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.377

View
O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.377

View
NS(=O)(=O)CCNc1ncccc1CN1CCN(C(=O)CCl)CC1

STU-CHA-464c0256-1
0.373

View
CC(=O)Nc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-6
0.372

View
CCNc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-4
0.367

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

SAD-SAT-1b030f84-8
0.367

View
Cc1ccc(OCCCCC2NCC(c3cc(C)cc(CN4CCN(C(=O)CCl)CC4)c3)CC2=O)cc1

MAK-UNK-af83ef51-33
0.366

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-cd94b63c-1
0.366

View
CCNc1cc(CN2CCN(C(=O)CCl)CC2)c(C#N)cn1

DAV-CRI-d1e0885a-2
0.366

View
CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-3
0.366

View
NS(=O)(=O)Cc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-2
0.365

View
NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

STU-CHA-0f79177c-1
0.365

View
O=C(CCl)N1CCN(Cc2cc(O)cc3c2OCO3)CC1

NEH-REV-107bcf72-3
0.364

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Discussion:

Contributor: Sadit Joarder, SATEC - Sun, 21 Jun 2020 00:26:40 +0000