4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide

C25H25ClF2N2O5S — CID 58941366

IUPAC4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide
SMILESCOc1ccc(S(=O)(=O)N(CCCC(N)=O)c2ccc(Cl)cc2Cc2cc(F)ccc2F)cc1OC
InChIInChI=1S/C25H25ClF2N2O5S/c1-34-23-10-7-20(15-24(23)35-2)36(32,33)30(11-3-4-25(29)31)22-9-5-18(26)13-17(22)12-16-14-19(27)6-8-21(16)28/h5-10,13-15H,3-4,11-12H2,1-2H3,(H2,29,31)
InChIKeyRPOHFZYTIXAFMD-UHFFFAOYSA-N
MW539.00 g/mol
LogP4.69
Rot. Bonds11

About 4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide

4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide (PubChem CID 58941366) has the molecular formula C25H25ClF2N2O5S and a molecular weight of 539.00 g/mol. Its IUPAC name is 4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide.

Molecular Properties

Compound Name4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide
PubChem CID58941366
Molecular FormulaC25H25ClF2N2O5S
Molecular Weight539.00 g/mol
Exact Mass538.11
IUPAC Name4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide
SMILESCOc1ccc(S(=O)(=O)N(CCCC(N)=O)c2ccc(Cl)cc2Cc2cc(F)ccc2F)cc1OC
InChIInChI=1S/C25H25ClF2N2O5S/c1-34-23-10-7-20(15-24(23)35-2)36(32,33)30(11-3-4-25(29)31)22-9-5-18(26)13-17(22)12-16-14-19(27)6-8-21(16)28/h5-10,13-15H,3-4,11-12H2,1-2H3,(H2,29,31)
InChIKeyRPOHFZYTIXAFMD-UHFFFAOYSA-N
XLogP4.69
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.00
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-N-[2-[(2,5-difluorophenyl)methyl]-4-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 58941342
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-[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-(cyclopropylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 58941394
N-(4-chlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126143002
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]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 143193953
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-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 58941172
N-(5-chloro-2-methylphenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1006755
2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy(phenyl)methyl]anilino]acetamide
CID 58941377

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide?
The IUPAC name of 4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide (CID 58941366) is 4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide.
What is the SMILES notation for 4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide?
The canonical SMILES for 4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide is COc1ccc(S(=O)(=O)N(CCCC(N)=O)c2ccc(Cl)cc2Cc2cc(F)ccc2F)cc1OC.
What is the InChIKey of 4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide?
The InChIKey is RPOHFZYTIXAFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N2O5S/c1-34-23-10-7-20(15-24(23)35-2)36(32,33)30(11-3-4-25(29)31)22-9-5-18(26)13-17(22)12-16-14-19(27)6-8-21(16)28/h5-10,13-15H,3-4,11-12H2,1-2H3,(H2,29,31).
What are the key properties of 4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide?
4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide has a molecular weight of 539.00 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide is sourced from PubChem (CID 58941366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).