N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride

C25H26Cl2F2N2O4S — CID 67148399

IUPACN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2Cc2c(F)cccc2F)[C@H]2CCNC2)cc1OC.Cl
InChIInChI=1S/C25H25ClF2N2O4S.ClH/c1-33-24-9-7-19(14-25(24)34-2)35(31,32)30(18-10-11-29-15-18)23-8-6-17(26)12-16(23)13-20-21(27)4-3-5-22(20)28;/h3-9,12,14,18,29H,10-11,13,15H2,1-2H3;1H/t18-;/m0./s1
InChIKeyZHAREAKXTAREMU-FERBBOLQSA-N
MW559.46 g/mol
LogP5.21
Rot. Bonds8

About N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride (PubChem CID 67148399) has the molecular formula C25H26Cl2F2N2O4S and a molecular weight of 559.46 g/mol. Its IUPAC name is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride
PubChem CID67148399
Molecular FormulaC25H26Cl2F2N2O4S
Molecular Weight559.46 g/mol
Exact Mass558.10
IUPAC NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2Cc2c(F)cccc2F)[C@H]2CCNC2)cc1OC.Cl
InChIInChI=1S/C25H25ClF2N2O4S.ClH/c1-33-24-9-7-19(14-25(24)34-2)35(31,32)30(18-10-11-29-15-18)23-8-6-17(26)12-16(23)13-20-21(27)4-3-5-22(20)28;/h3-9,12,14,18,29H,10-11,13,15H2,1-2H3;1H/t18-;/m0./s1
InChIKeyZHAREAKXTAREMU-FERBBOLQSA-N
XLogP5.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(cyclopropylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 58941394
N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68563791
N-[2-[(2-chlorophenyl)methyl]-6-methoxyphenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 16663255
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-[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-[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-dimethoxybenzenesulfonamide
CID 68564783
2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941432
3-bromo-4-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297854
N-[4-chloro-2-[(2,6-dichlorophenyl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-methylacetamide
CID 69223867

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride (CID 67148399) is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride is COc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2Cc2c(F)cccc2F)[C@H]2CCNC2)cc1OC.Cl.
What is the InChIKey of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride?
The InChIKey is ZHAREAKXTAREMU-FERBBOLQSA-N. The full InChI is InChI=1S/C25H25ClF2N2O4S.ClH/c1-33-24-9-7-19(14-25(24)34-2)35(31,32)30(18-10-11-29-15-18)23-8-6-17(26)12-16(23)13-20-21(27)4-3-5-22(20)28;/h3-9,12,14,18,29H,10-11,13,15H2,1-2H3;1H/t18-;/m0./s1.
What are the key properties of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride?
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride has a molecular weight of 559.46 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 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-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 67148399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).