N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide

C27H27ClF2N2O5S — CID 58941270

IUPACN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCN2CCCC2=O)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C27H27ClF2N2O5S/c1-36-25-11-9-20(17-26(25)37-2)38(34,35)32(14-13-31-12-4-7-27(31)33)24-10-8-19(28)15-18(24)16-21-22(29)5-3-6-23(21)30/h3,5-6,8-11,15,17H,4,7,12-14,16H2,1-2H3
InChIKeyVYDFKVYUYUFZKX-UHFFFAOYSA-N
MW565.04 g/mol
LogP5.04
Rot. Bonds10

About N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide (PubChem CID 58941270) has the molecular formula C27H27ClF2N2O5S and a molecular weight of 565.04 g/mol. Its IUPAC name is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
PubChem CID58941270
Molecular FormulaC27H27ClF2N2O5S
Molecular Weight565.04 g/mol
Exact Mass564.13
IUPAC NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCN2CCCC2=O)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C27H27ClF2N2O5S/c1-36-25-11-9-20(17-26(25)37-2)38(34,35)32(14-13-31-12-4-7-27(31)33)24-10-8-19(28)15-18(24)16-21-22(29)5-3-6-23(21)30/h3,5-6,8-11,15,17H,4,7,12-14,16H2,1-2H3
InChIKeyVYDFKVYUYUFZKX-UHFFFAOYSA-N
XLogP5.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.04
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68563791
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 58941195
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(cyclopropylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 58941394
N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68572431
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 143193953
N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 68563763
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 58941172
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride
CID 67148399
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68564783
2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941432
4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide
CID 58941366
N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 58941342

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide (CID 58941270) is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCN2CCCC2=O)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC.
What is the InChIKey of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is VYDFKVYUYUFZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N2O5S/c1-36-25-11-9-20(17-26(25)37-2)38(34,35)32(14-13-31-12-4-7-27(31)33)24-10-8-19(28)15-18(24)16-21-22(29)5-3-6-23(21)30/h3,5-6,8-11,15,17H,4,7,12-14,16H2,1-2H3.
What are the key properties of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide?
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 565.04 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 58941270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).