Molecule Details

MAR-TRE-6a44bbf2-45 View Submission
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1
Duplicate piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1
MW: 362.07
Fraction sp3: 0.5
HBA: 5
HBD: 0
Rotatable Bonds: 5
TPSA: 76.15
cLogP: 0.78
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: EN300-23052
Enamine SCR: Z147647854
Enamine REAL: Z235361361
Mcule: MCULE-7306101574
MolPort: MolPort-002-498-235

Hetero_hetero

COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-45
1.000

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.591

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.578

View
COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.574

View
COc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-1
0.533

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

MAR-TRE-6a44bbf2-26
0.507

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

MAK-UNK-7c9d1431-8
0.507

View
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-22
0.507

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

AAR-POS-0daf6b7e-3
0.493

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

WAR-XCH-79d12f6e-6
0.493

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

MAR-TRE-6a44bbf2-13
0.493

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

RHE-UNK-eb059eb9-1
0.493

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

AAR-POS-d2a4d1df-36
0.493

View
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

TAT-ENA-80bfd3e5-43
0.479

View
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-11
0.479

View
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-65
0.479

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

ABB-MCD-f8003a30-1
0.478

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

MAR-TRE-6a44bbf2-32
0.478

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

JAY-UNK-11f5bdbd-1
0.478

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.478

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03406596-10
0.471

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

LON-WEI-8f408cad-4
0.471

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

AAR-POS-d2a4d1df-23
0.471

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAR-TRE-6a44bbf2-18
0.471

View
O=C(CCl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1

KAT-UNK-b2a0d5b1-1
0.465

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

AAR-POS-d2a4d1df-34
0.464

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
0.464

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.464

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

MAR-LAB-efb042c5-5
0.463

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

AAR-POS-d2a4d1df-27
0.463

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccncc2)CC1

PEI-IMP-ca0b2813-2
0.463

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

MAR-TRE-6a44bbf2-68
0.463

View
COc1ccc(-c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)s2)cc1

NIM-UNI-05f93fcc-15
0.462

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

MAK-UNK-7c9d1431-10
0.457

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1

DRR-IMP-dff87f5e-8
0.457

View
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-78
0.456

View
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-13
0.456

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

MAK-UNK-7c9d1431-9
0.455

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

MAR-TRE-6a44bbf2-21
0.455

View
COc1ccc(-c2ccsc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-2
0.450

View
CS1=CC(S(=O)(=O)N2CCN(C(=O)CCl)CC2)=CC1

MAK-UNK-d4768348-7
0.449

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-dff87f5e-3
0.448

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

AAR-POS-d2a4d1df-44
0.448

View
O=C(CCl)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1

SAD-SAT-bc31ec01-5
0.448

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

MAK-UNK-7c9d1431-3
0.446

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-dff87f5e-2
0.446

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

MAR-TRE-6a44bbf2-52
0.441

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

MAR-TRE-6a44bbf2-58
0.441

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

KAY-MCD-d0fe5261-1
0.441

View
O=C(CCl)N1CCN(S(=O)(=O)C2=CC[SH]=N2)CC1

MAK-UNK-d4768348-4
0.441

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

DRR-IMP-dff87f5e-7
0.441

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3
0.441

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

AAR-POS-d2a4d1df-22
0.441

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

DRR-IMP-dff87f5e-1
0.441

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

MAK-UNK-d4768348-1
0.441

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAT-POS-ee51dedd-2
0.441

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-2
0.441

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.438

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.438

View
COS1=CC(S(=O)(=O)N2CCN(C(=O)CCl)CC2)=CC1

MAK-UNK-d4768348-9
0.438

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

AAR-POS-d2a4d1df-32
0.435

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAR-TRE-6a44bbf2-4
0.435

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2
0.435

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-1
0.434

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-38
0.434

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1

DRR-IMP-dff87f5e-4
0.433

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1

DRR-IMP-db50bf6e-4
0.432

View
O=C(CCl)N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03406596-3
0.427

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1

IND-SYN-6c8299e8-2
0.427

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1

MAK-UNK-7c9d1431-4
0.427

View
O=C(CCl)N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-14
0.427

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1

TAT-ENA-80bfd3e5-25
0.427

View
COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-42
0.423

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1

MAR-TRE-6a44bbf2-36
0.423

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1

MAK-UNK-7c9d1431-2
0.423

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C3CC3)cc2)CC1

MAK-UNK-c74072e5-8
0.423

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.423

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1

DRR-IMP-dff87f5e-6
0.423

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

DRR-IMP-dff87f5e-9
0.423

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1

MAK-UNK-7c9d1431-6
0.423

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1

MAR-TRE-6a44bbf2-49
0.421

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1

MAR-TRE-6a44bbf2-31
0.421

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1

MAK-UNK-7c9d1431-7
0.421

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1

MAK-UNK-7c9d1431-5
0.421

View
O=C(CCl)N1CCN(S(=O)(=O)C2=CCC=C2)CC1

SAD-SAT-3a925b8b-9
0.420

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-15
0.420

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1

DRR-IMP-db50bf6e-5
0.420

View
O=C(CCl)N1CCN(S(=O)(=O)c2cpcc(Cl)c2)CC1

SAD-SAT-bc31ec01-4
0.417

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1

NIM-UNI-05f93fcc-1
0.414

View
O=C(CCl)N1CCN(S(=O)(=O)C2=CN[SH]=C2)CC1

MAK-UNK-d4768348-2
0.414

View
O=C(CCl)N1CCN(S(=O)(=O)C2=CCN=C2)CC1

MAK-UNK-d4768348-5
0.414

View
O=C(CCl)N1CCN(S(=O)(=O)C2=CCS(O)=C2)CC1

MAK-UNK-d4768348-8
0.414

View
CC1=CC=C1c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

BAP-BUY-55f8bcae-1
0.413

View
COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.412

View
O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1

BEN-DND-03406596-6
0.410

View
O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1

BEN-DND-76ad4ac9-10
0.410

View
O=C(CCl)N1CCN(S(=O)(=O)C2=NC[SH]=C2)CC1

MAK-UNK-d4768348-3
0.408

View
O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-76ad4ac9-11
0.408

View
O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-03406596-9
0.408

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.407

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Mon, 06 Jul 2020 16:28:07 +0000