Molecule Details

CC(NC(=O)C=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1
Ordered Check Availability on Manifold
Molecular Properties
SMILES:
CC(NC(=O)C=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1
MW: 366.04
Fraction sp3: 0.12
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 106.33
cLogP: 2.03
Covalent Warhead:
Covalent Fragment:
Order Status
Ordered: 2020-07-24
Synthesis Location: wuxi
Shipped: synthesis in progress

aldehyde

alpha_dicarbonyl

aldehyde

diketo group

Aldehydes

α-Diketones

Filter38_aldehyde

aldehyde

1,2-dicarbonyl not in ring

aldehyde

Oxalyl

Aldehyde

CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1

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CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-8698005e-1
0.742

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CC(NC(=O)C(N)=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-2
0.719

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.697

View
CC(NC(=O)C(=O)NC1CC1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-4
0.630

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NC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-5
0.556

View
CC(NC(=O)C(=O)NCc1ccccn1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-3
0.548

View
NNC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-3
0.537

View
CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)c(O)c2)c1

DAV-CRI-14a23e73-2
0.468

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Cc1cc(-c2cc(Cl)cc(C(C)NC(=O)CCl)c2)ccc1S(N)(=O)=O

DAV-CRI-14a23e73-4
0.463

View
C[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-5
0.455

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CNN[C@H](C)c1cc(N)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-2
0.425

View
C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.394

View
C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-4
0.387

View
CC(=O)[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-7
0.373

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NC(=O)C(O)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-6
0.373

View
C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-6
0.359

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NCC(NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-9
0.345

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C[C@H](NC(=O)C=N)c1cc(F)cc(-c2ccc(C=N)cc2)c1

JON-UIO-d28d79fe-8
0.333

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CC(NC(=O)CCl)c1cc(Cl)cc(OC2C(=O)Nc3ccc(S(N)(=O)=O)cc32)c1

RIT-RIT-fdc869b4-1
0.327

View
Cc1cc(Cl)cc(-c2ccc(S(=O)(=O)O)cc2)c1

JON-UIO-82a15e73-8
0.324

View
C[C@H](NC(=O)CS(N)(=O)=O)c1cc(P)cc(-c2ccc(P)cc2)c1

JON-UIO-82a15e73-1
0.321

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NC(=O)Cc1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-4
0.312

View
NS(=O)(=O)c1ccc(-c2ccsc2)cc1

WAR-XCH-b72a1bbc-3
0.299

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NS(=O)(=O)c1ccc(-c2cc(F)cc(CNC(=O)CF)c2)cc1

JON-UIO-82a15e73-10
0.298

View
CC(NC(=O)CCl)c1cc(O)cc(Cl)c1

DAV-CRI-3edb475e-2
0.297

View
CC(NC(=O)CCl)c1cc(Cl)cc(C(=O)C2C=CC(S(N)(=O)=O)=C2)c1

DAV-CRI-14a23e73-6
0.290

View
NS(=O)(=O)c1ccc(-c2ccncc2)cc1

WAR-XCH-b72a1bbc-2
0.284

View
C[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc([PH](N)(=O)=O)cc2)c1

JON-UIO-82a15e73-12
0.279

View
CC(NC(=O)CCl)c1cc(Cl)cc(CC2C=CC(S(N)(=O)=O)=C2)c1

DAV-CRI-14a23e73-5
0.277

View
CC(NC(=O)CCl)c1cc(F)cc(Cl)c1

DAV-CRI-3edb475e-6
0.276

View
NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.275

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

MAK-UNK-af83ef51-17
0.267

View
COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1
0.265

View
CNS(=O)(=O)c1ccc(C(C)NC(=O)NC(C)(C)C)cc1

VIJ-CYC-1a381570-11
0.263

View
NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.257

View
NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.257

View
Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-f5c2d31c-72
0.256

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CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.255

View
CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.250

View
Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1

WAR-XCH-b72a1bbc-4
0.250

View
Cc1ccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-47
0.247

View
CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.247

View
COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.246

View
C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.244

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CC(NC(=O)CCl)c1ccc(O)c(Cl)c1

DAV-CRI-3edb475e-1
0.244

View
Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-830dcead-1
0.243

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-a2b2ab0e-2
0.243

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-5e5c1c3e-1
0.243

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CC(NC(=O)c1cncnc1)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-8190bb11-5
0.241

View
N=Cc1ccc(-c2cc(F)cc(S(N)(=O)=O)c2)cc1

JON-UIO-82a15e73-11
0.241

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

SAD-SAT-1f400d17-4
0.240

View
CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.237

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CC(=O)NC(c1cc(F)cc(S(N)(=O)=O)c1)C(C)F

JON-UIO-066ce08b-13
0.235

View
CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-1
0.234

View
COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.234

View
CC(NC(=O)CCl)c1cc(Cl)ccc1Oc1cccc(S(N)(=O)=O)c1

STU-CHA-91df9a40-1
0.232

View
CCN(CC)c1ccc(S(N)(=O)=O)cc1

LIZ-THE-57c545eb-1
0.232

View
CC(NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1

WAR-XCH-b6889685-48
0.231

View
CC(NC(=O)c1cncnc1)c1ccc(S(=O)(=O)N(C)C)cc1

MAR-TRE-66ac689e-3
0.230

View
COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.230

View
NS(=O)(=O)c1ccc(-c2ncco2)cc1

IND-SYN-a2b2ab0e-1
0.230

View
NS(=O)(=O)c1ccc(-c2ncco2)cc1

IND-SYN-5e5c1c3e-2
0.230

View
C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1

VIJ-CYC-1a381570-5
0.229

View
CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1

WIL-LEE-1f71e281-7
0.226

View
NS(=O)(=O)c1cc(Cl)cc(CN2CC3CC2CN3C(=O)CCl)c1

SAD-SAT-581007d4-10
0.226

View
CC(c1cccs1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-64
0.225

View
C[C@H](C(=O)O)c1ccc2c(c1)Cc1ccc(Cl)cc1-2

MAK-UNK-0d6072ac-2
0.224

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.223

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CC(NC(=O)CCl)c1ccc2ccc(NS(C)(=O)=O)cc2c1

TAM-UNI-d1c3dd9f-22
0.222

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CC(CNCCCO)CN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-2
0.222

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Cc1cccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-49
0.221

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

SAD-SAT-581007d4-6
0.221

View
NS(=O)(=O)c1ccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)cc1

CHR-SOS-7098f804-19
0.220

View
NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1

MAT-POS-b5746674-77
0.220

View
CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-25
0.220

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

AAR-POS-d2a4d1df-15
0.219

View
CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4ccc(S(N)(=O)=O)cc4)cccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-2
0.219

View
C[C@H](NC(=O)[C@@H](C)c1ccc(F)c(F)c1)c1cccc(F)c1

JON-UIO-066ce08b-7
0.218

View
CS(=O)(=O)NCC(NC(=O)CCl)c1cccc(Cl)c1

JOK-SYG-a0b0bf84-1
0.218

View
Cc1cc([C@H](C)CNCCCO)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-5
0.216

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

SAD-SAT-581007d4-3
0.216

View
C[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-1
0.214

View
C=CC(=O)NC(C(=O)NC(C)C)c1cccnc1

NIM-UNI-bb9030bf-5
0.214

View
CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.214

View
CCc1ccc(-c2noc(C(C)NC(=O)C(=O)NC(C)c3ccc(S(=O)(=O)NC)cc3)n2)cc1

VIJ-CYC-1a381570-6
0.214

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

JAN-GHE-1d98ec1c-10
0.213

View
CC(NC(=O)c1cncnc1)c1ccc2c(c1)CC(=O)N2

MAR-TRE-4f781e27-59
0.213

View
CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.212

View
COC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-24
0.211

View
C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)nc12

MAK-UNK-0d6072ac-30
0.211

View
COC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-c317dd82-94
0.211

View
NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(Cl)c3)CC2)cc1

WAR-XCH-b72a1bbc-46
0.211

View
Cc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-9d18ae8c-4
0.211

View
NS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-10
0.210

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

JOK-SYG-6ec557d2-1
0.210

View
CC(NC(=O)CCl)c1cc(Cl)ccc1O

DAV-CRI-3edb475e-3
0.210

View
CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21

SIM-DEM-5935bd74-7
0.209

View
CCOC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-13
0.209

View
Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.209

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.207

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Discussion: