5-bromo-2-(4-chlorobenzenesulfonamido)benzoic acid

• ChemBase ID: 4960
• Molecular Formular: C13H9BrClNO4S
• Molecular Mass: 390.63686
• Monoisotopic Mass: 388.91241845
• SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Br
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
• InChIKey: JDVLYAYDIMUAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-chlorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 5-bromo-2-(4-chlorobenzenesulfonamido)benzoic acid
• Synonyms: 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID

Database IDs

• PubChem SID: 99443780; 160968392
• PubChem CID: 1069140

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8737345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8594861
• LogD (pH = 7.4): 0.17582113
• Log P: 3.4912913
• Molar Refractivity: 82.574 cm^3
• Polarizability: 32.429607 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.48
• LOG S: -4.72
• Solubility (Water): 7.50e-03 g/l

DETAILS

DrugBank - DB07309

Drug information: experimental