3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid

• ChemBase ID: 5382
• Molecular Formular: C16H16FNO4S
• Molecular Mass: 337.3659432
• Monoisotopic Mass: 337.07840722
• SMILES: CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
• InChIKey: MGUQWAOYPINSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid
• IUPAC Traditional name: 3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid
• Synonyms: 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID

Database IDs

• PubChem SID: 99444217; 160968811
• PubChem CID: 23647763

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9144351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1404948
• LogD (pH = 7.4): 0.4772788
• Log P: 3.7326074
• Molar Refractivity: 85.0462 cm^3
• Polarizability: 32.628918 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.24
• LOG S: -4.16
• Solubility (Water): 2.33e-02 g/l

DETAILS

DrugBank - DB07746

Drug information: experimental