Molecule Details

MAK-UNK-be3f299e-4 View Submission
C#CCN(CC#N)S(=O)(=O)c1ccccc1
Molecular Properties
SMILES:
C#CCN(CC#N)S(=O)(=O)c1ccccc1
MW: 234.05
Fraction sp3: 0.18
HBA: 3
HBD: 0
Rotatable Bonds: 4
TPSA: 61.17
cLogP: 0.83
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine SCR: Z1982519045
Enamine REAL: Z1984365733
Mcule: MCULE-5258214741
MolPort: MolPort-039-086-745

triple bond

N-C-Hal or cyano methyl

cyanamide

Hetero_hetero

triple_bond

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

View

O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.288

View
N#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1

MAR-TRE-1c920f6f-2
0.279

View
N#CCN(CC#N)S(=O)(=O)Cc1ccc(Cl)cc1

MAR-TRE-1c920f6f-28
0.271

View
COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.269

View
N#CCN(CC#N)C(=O)CSc1ccccc1

MAR-TRE-14ce9fd6-17
0.262

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

PEI-IMP-3d837503-4
0.250

View
N#CCN(C(=O)CCN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)S(=O)(=O)c1ccccc1

JOH-UNI-21fd6073-2
0.243

View
CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1

MAT-POS-b5746674-60
0.243

View
COCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1

MAT-POS-b5746674-59
0.241

View
O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.237

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N#CCN(C(=O)CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)S(=O)(=O)c1ccccc1

JOH-UNI-21fd6073-1
0.236

View
C#CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1

TOB-UNK-c2aba166-4
0.232

View
C=CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-3
0.230

View
O=C(S)C1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-4
0.226

View
O=S(=O)(c1ccccc1)N1CCN(CC2CO2)CC1

PEI-IMP-3d837503-5
0.224

View
CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.224

View
O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1

KEI-TRE-d5e2018a-71
0.224

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CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.222

View
N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1

MAR-TRE-423310b6-52
0.222

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COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-64
0.216

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.215

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)O)cc1

MAR-TRE-85681e92-59
0.215

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC

KEI-TRE-d5e2018a-87
0.213

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
0.212

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9
0.212

View
COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-93
0.211

View
N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.211

View
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-19
0.209

View
COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1

MAR-TRE-4b834d9a-79
0.209

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl

KEI-TRE-d5e2018a-59
0.209

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1

PEI-IMP-e4a008a2-1
0.208

View
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1cccnc1

KEI-TRE-d5e2018a-46
0.207

View
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.205

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

MAR-TRE-0fda4e82-50
0.203

View
N#CCCS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-72
0.203

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

MAR-TRE-1c920f6f-80
0.203

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.203

View
O=C(NCS(=O)(=O)c1ccccc1)c1conc1CCl

MAR-TRE-a78003aa-78
0.203

View
Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)CCl)cc1

MAR-TRE-85681e92-66
0.202

View
CCOC(=O)/C=C/N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-1
0.200

View
N#CCNS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-71
0.200

View
COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1

MAR-TRE-3724962b-32
0.200

View
O=S(=O)(Nc1cc2c(cc1OCc1ccccc1)OCO2)c1ccccc1

ROD-UFR-74bef589-1
0.198

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CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

MAT-POS-fa06b69f-5
0.198

View
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

TAT-ENA-80bfd3e5-36
0.198

View
O=S1(=O)CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1

GIA-UNK-eaadd1d4-2
0.197

View
CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.197

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

PEI-IMP-3d837503-2
0.197

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

MAR-TRE-0fda4e82-41
0.197

View
O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-72a8c209-7
0.195

View
CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-17
0.194

View
N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.194

View
N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.194

View
O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-58
0.193

View
NS(=O)(=O)C1Cc2ccccc2N(CCNS(=O)(=O)c2ccccc2)C1

JAR-KUA-41bd5a3d-18
0.193

View
N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.192

View
N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.191

View
Cc1ccc(S(=O)(=O)CCC#N)cc1C

MAR-TRE-14ce9fd6-94
0.190

View
O=c1cccc(-c2ccccc2CCNS(=O)(=O)c2ccccc2)[nH]1

HUB-UNK-9845d277-2
0.190

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.190

View
N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.189

View
NS(=O)(=O)c1ccc(N2CCC(CN3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-22
0.189

View
CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-18
0.187

View
CC(C)(C#N)OCc1ccccc1

MAK-UNK-be3f299e-2
0.186

View
CN(CCC(N)=O)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-6
0.186

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Oc1ccccc1

RAM-UNK-6a5d9687-1
0.186

View
O=S(=O)(Cc1ccccc1F)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1

LON-WEI-4d77710c-2
0.186

View
O=S(=O)(Cc1ccccc1F)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1

LON-WEI-5e7d1b3e-2
0.186

View
CN(C)Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1

ANT-OPE-a517596a-1
0.185

View
N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.185

View
N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.185

View
N#CCC(=O)NS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-0fda4e82-48
0.185

View
N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.185

View
Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.185

View
Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.184

View
CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-4d77710c-37
0.184

View
CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-5e7d1b3e-37
0.184

View
CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.183

View
CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.183

View
N#CC1(c2ccccc2)CCC(=O)N1CCO

MAR-TRE-0fda4e82-92
0.183

View
O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.183

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

PET-SGC-6062269a-1
0.183

View
O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-a37c31cb-1
0.182

View
O=C(Nc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-e5161b06-1
0.182

View
NS(=O)(=O)c1ccc(N2CCC(N3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-13
0.182

View
N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.182

View
O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-68a9aade-1
0.182

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.182

View
NS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)cc1

JAR-IMP-ed466bb3-13
0.181

View
CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.181

View
N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.181

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

MAR-TRE-0fda4e82-52
0.181

View
CCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-b93289a4-6
0.181

View
CNC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-595fac82-4
0.181

View
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.179

View
CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.179

View
NS(=O)(=O)c1ccc2c(c1)N(CC(=O)N1Cc3ccccc3C(c3ccccc3)C1)CCC2

JAR-IMP-ed466bb3-6
0.178

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1

ANT-OPE-7824651a-2
0.178

View
CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.178

View
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-56
0.178

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Discussion:

Contributor: Maksym Voznyy - Sat, 23 May 2020 13:48:14 +0000