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

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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).