4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C26H22ClF2N3O4S — CID 175352875

IUPAC4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ccc(F)cn2)S(=O)(=O)c2cc(Cl)c(Nc3ccccc3)cc2F)c(OC)c1
InChIInChI=1S/C26H22ClF2N3O4S/c1-35-20-10-8-17(24(12-20)36-2)16-32(26-11-9-18(28)15-30-26)37(33,34)25-13-21(27)23(14-22(25)29)31-19-6-4-3-5-7-19/h3-15,31H,16H2,1-2H3
InChIKeyNPEWGXQONQJVPL-UHFFFAOYSA-N
MW546.00 g/mol
LogP6.17
Rot. Bonds9

About 4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 175352875) has the molecular formula C26H22ClF2N3O4S and a molecular weight of 546.00 g/mol. Its IUPAC name is 4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID175352875
Molecular FormulaC26H22ClF2N3O4S
Molecular Weight546.00 g/mol
Exact Mass545.10
IUPAC Name4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ccc(F)cn2)S(=O)(=O)c2cc(Cl)c(Nc3ccccc3)cc2F)c(OC)c1
InChIInChI=1S/C26H22ClF2N3O4S/c1-35-20-10-8-17(24(12-20)36-2)16-32(26-11-9-18(28)15-30-26)37(33,34)25-13-21(27)23(14-22(25)29)31-19-6-4-3-5-7-19/h3-15,31H,16H2,1-2H3
InChIKeyNPEWGXQONQJVPL-UHFFFAOYSA-N
XLogP6.17
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.00
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[ethyl(methyl)amino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 175352886
2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate
CID 135325222
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-fluoro-6-(methoxymethyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134586031
4-[[(R)-amino-(2-chlorophenyl)methyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602327
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477282
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585662
4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109109
4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139448351
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 118109227
4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429808
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283
2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
CID 135325441

Frequently Asked Questions

What is the IUPAC name of 4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 175352875) is 4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is COc1ccc(CN(c2ccc(F)cn2)S(=O)(=O)c2cc(Cl)c(Nc3ccccc3)cc2F)c(OC)c1.
What is the InChIKey of 4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is NPEWGXQONQJVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3O4S/c1-35-20-10-8-17(24(12-20)36-2)16-32(26-11-9-18(28)15-30-26)37(33,34)25-13-21(27)23(14-22(25)29)31-19-6-4-3-5-7-19/h3-15,31H,16H2,1-2H3.
What are the key properties of 4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 546.00 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 175352875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).