4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide

C20H20ClF3N2O4S — CID 68625318

IUPAC4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(C2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C20H20ClF3N2O4S/c1-30-15-5-2-13(17(22)10-15)12-26(18-11-20(23,24)8-9-25-19(18)27)31(28,29)16-6-3-14(21)4-7-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,25,27)
InChIKeyFRZXDSUPCFEKPH-UHFFFAOYSA-N
MW476.90 g/mol
LogP3.59
Rot. Bonds6

About 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide

4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 68625318) has the molecular formula C20H20ClF3N2O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID68625318
Molecular FormulaC20H20ClF3N2O4S
Molecular Weight476.90 g/mol
Exact Mass476.08
IUPAC Name4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(C2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C20H20ClF3N2O4S/c1-30-15-5-2-13(17(22)10-15)12-26(18-11-20(23,24)8-9-25-19(18)27)31(28,29)16-6-3-14(21)4-7-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,25,27)
InChIKeyFRZXDSUPCFEKPH-UHFFFAOYSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]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

methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate
CID 68623347
4-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 11561265
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
methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate
CID 69489416
4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid
CID 151909307
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455060
4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491282
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
CID 68623748
4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
CID 15942638
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69489331
4-chloro-N-[(4-chloro-3-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491384
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide (CID 68625318) is 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(C2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is FRZXDSUPCFEKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4S/c1-30-15-5-2-13(17(22)10-15)12-26(18-11-20(23,24)8-9-25-19(18)27)31(28,29)16-6-3-14(21)4-7-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,25,27).
What are the key properties of 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide?
4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 476.90 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 68625318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).