N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide

C28H27ClF2N2O4S — CID 143193953

IUPACN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC2C=CN=CC2)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C28H27ClF2N2O4S/c1-36-27-9-7-22(18-28(27)37-2)38(34,35)33(15-12-19-10-13-32-14-11-19)26-8-6-21(29)16-20(26)17-23-24(30)4-3-5-25(23)31/h3-10,13-14,16,18-19H,11-12,15,17H2,1-2H3
InChIKeyNEWQHBCGXMZGQN-UHFFFAOYSA-N
MW561.05 g/mol
LogP6.42
Rot. Bonds10

About N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 143193953) has the molecular formula C28H27ClF2N2O4S and a molecular weight of 561.05 g/mol. Its IUPAC name is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID143193953
Molecular FormulaC28H27ClF2N2O4S
Molecular Weight561.05 g/mol
Exact Mass560.13
IUPAC NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC2C=CN=CC2)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C28H27ClF2N2O4S/c1-36-27-9-7-22(18-28(27)37-2)38(34,35)33(15-12-19-10-13-32-14-11-19)26-8-6-21(29)16-20(26)17-23-24(30)4-3-5-25(23)31/h3-10,13-14,16,18-19H,11-12,15,17H2,1-2H3
InChIKeyNEWQHBCGXMZGQN-UHFFFAOYSA-N
XLogP6.42
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.05
LogP ≤ 56.42
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-(cyclopropylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 58941394
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]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 58941172
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]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 58941270
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
N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 68563763
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]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide (CID 143193953) is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCC2C=CN=CC2)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC.
What is the InChIKey of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is NEWQHBCGXMZGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N2O4S/c1-36-27-9-7-22(18-28(27)37-2)38(34,35)33(15-12-19-10-13-32-14-11-19)26-8-6-21(29)16-20(26)17-23-24(30)4-3-5-25(23)31/h3-10,13-14,16,18-19H,11-12,15,17H2,1-2H3.
What are the key properties of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 561.05 g/mol, XLogP of 6.42, 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]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 143193953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).