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

C24H25ClF2N2O6S2 — CID 58941195

IUPACN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C24H25ClF2N2O6S2/c1-34-23-10-8-18(15-24(23)35-2)37(32,33)29(12-11-28-36(3,30)31)22-9-7-17(25)13-16(22)14-19-20(26)5-4-6-21(19)27/h4-10,13,15,28H,11-12,14H2,1-3H3
InChIKeyXXQXVTZNDHBWIW-UHFFFAOYSA-N
MW575.06 g/mol
LogP3.97
Rot. Bonds11

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

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 58941195) has the molecular formula C24H25ClF2N2O6S2 and a molecular weight of 575.06 g/mol. Its IUPAC name is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID58941195
Molecular FormulaC24H25ClF2N2O6S2
Molecular Weight575.06 g/mol
Exact Mass574.08
IUPAC NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C24H25ClF2N2O6S2/c1-34-23-10-8-18(15-24(23)35-2)37(32,33)29(12-11-28-36(3,30)31)22-9-7-17(25)13-16(22)14-19-20(26)5-4-6-21(19)27/h4-10,13,15,28H,11-12,14H2,1-3H3
InChIKeyXXQXVTZNDHBWIW-UHFFFAOYSA-N
XLogP3.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.06
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[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-[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-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 58941172
2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941432
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68564783
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride
CID 67148399
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
2-[2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonyl-6-methoxyanilino]-N-ethylacetamide
CID 58941419

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide (CID 58941195) is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC.
What is the InChIKey of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is XXQXVTZNDHBWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N2O6S2/c1-34-23-10-8-18(15-24(23)35-2)37(32,33)29(12-11-28-36(3,30)31)22-9-7-17(25)13-16(22)14-19-20(26)5-4-6-21(19)27/h4-10,13,15,28H,11-12,14H2,1-3H3.
What are the key properties of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 575.06 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 58941195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).