3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid

C15H14ClNO4S — CID 100553005

IUPAC3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO4S/c1-10-3-4-11(15(18)19)9-14(10)17(2)22(20,21)13-7-5-12(16)6-8-13/h3-9H,1-2H3,(H,18,19)
InChIKeyOFMOHNKOQMWXLG-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.17
Rot. Bonds4

About 3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid

3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid (PubChem CID 100553005) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
PubChem CID100553005
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO4S/c1-10-3-4-11(15(18)19)9-14(10)17(2)22(20,21)13-7-5-12(16)6-8-13/h3-9H,1-2H3,(H,18,19)
InChIKeyOFMOHNKOQMWXLG-UHFFFAOYSA-N
XLogP3.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
CID 100552976
4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
CID 100552827
N-(5-chloro-2-methylphenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 100503345
4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methyl-N-(1-phenylethyl)benzamide
CID 132672717
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210994
methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100513252
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100508321
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide
CID 3963233
4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922874
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)benzamide
CID 19210622
3-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 53278713

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid (CID 100553005) is 3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid?
The InChIKey is OFMOHNKOQMWXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-10-3-4-11(15(18)19)9-14(10)17(2)22(20,21)13-7-5-12(16)6-8-13/h3-9H,1-2H3,(H,18,19).
What are the key properties of 3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid?
3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid has a molecular weight of 339.80 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 100553005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).