4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide

C32H30Cl2F5N5O6S2 — CID 87700761

IUPAC4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1.O=C1NCCC(F)(F)C[C@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF3N3O3S.C12H13ClF2N2O3S/c21-15-3-5-16(6-4-15)31(29,30)27(12-14-2-1-13(11-25)9-17(14)22)18-10-20(23,24)7-8-26-19(18)28;13-8-1-3-9(4-2-8)21(19,20)17-10-7-12(14,15)5-6-16-11(10)18/h1-6,9,18H,7-8,10,12H2,(H,26,28);1-4,10,17H,5-7H2,(H,16,18)/t18-;10-/m11/s1
InChIKeyGXTHSSDEDIZUFV-YEXLWCPGSA-N
MW810.65 g/mol
LogP4.99
Rot. Bonds8

About 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide

4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 87700761) has the molecular formula C32H30Cl2F5N5O6S2 and a molecular weight of 810.65 g/mol. Its IUPAC name is 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID87700761
Molecular FormulaC32H30Cl2F5N5O6S2
Molecular Weight810.65 g/mol
Exact Mass809.09
IUPAC Name4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1.O=C1NCCC(F)(F)C[C@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF3N3O3S.C12H13ClF2N2O3S/c21-15-3-5-16(6-4-15)31(29,30)27(12-14-2-1-13(11-25)9-17(14)22)18-10-20(23,24)7-8-26-19(18)28;13-8-1-3-9(4-2-8)21(19,20)17-10-7-12(14,15)5-6-16-11(10)18/h1-6,9,18H,7-8,10,12H2,(H,26,28);1-4,10,17H,5-7H2,(H,16,18)/t18-;10-/m11/s1
InChIKeyGXTHSSDEDIZUFV-YEXLWCPGSA-N
XLogP4.99
TPSA165.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.65
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[(4-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444049
4-chloro-N-[(4-cyanophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444054
4-chloro-N-[(3-cyanophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444063
(2R)-2-[[(4-Chlorophenyl)sulfonyl][(4-cyano-2-fluorophenyl)methyl]amino]-5,5,5-trifluoropentanamide
CID 56953105
4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 44444015
4-chloro-N-[(3-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444059
4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444068
4-chloro-N-[(2,5-difluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444072
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-5,5,5-trifluoropentanamide
CID 70686452
2-[(4-Chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide
CID 10151334
2-[(4-Chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-5,5-difluoropentanamide
CID 10151402
4-chloro-N-(4-difluoromethyl-benzyl)-N-(2-oxo-azepan-3-yl)-benzenesulfonamide
CID 11583070

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide (CID 87700761) is 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide is N#Cc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1.O=C1NCCC(F)(F)C[C@H]1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is GXTHSSDEDIZUFV-YEXLWCPGSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S.C12H13ClF2N2O3S/c21-15-3-5-16(6-4-15)31(29,30)27(12-14-2-1-13(11-25)9-17(14)22)18-10-20(23,24)7-8-26-19(18)28;13-8-1-3-9(4-2-8)21(19,20)17-10-7-12(14,15)5-6-16-11(10)18/h1-6,9,18H,7-8,10,12H2,(H,26,28);1-4,10,17H,5-7H2,(H,16,18)/t18-;10-/m11/s1.
What are the key properties of 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 810.65 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 87700761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).