2-benzenesulfonamido-5-methylbenzoic acid

• ChemBase ID: 4964
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)
• InChIKey: HXQLTRSIZRSFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-5-methylbenzoic acid
• IUPAC Traditional name: 2-benzenesulfonamido-5-methylbenzoic acid
• Synonyms: 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID

Database IDs

• PubChem SID: 160968396; 99443784
• PubChem CID: 6102684

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0289407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1497282
• LogD (pH = 7.4): -0.5695367
• Log P: 2.6319153
• Molar Refractivity: 75.1876 cm^3
• Polarizability: 29.308744 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.37
• LOG S: -3.61
• Solubility (Water): 7.21e-02 g/l

DETAILS

DrugBank - DB07313

Drug information: experimental