2-(4-chlorobenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 122568
• Molecular Formular: C14H9ClN2O4S2
• Molecular Mass: 368.81526
• Monoisotopic Mass: 367.96922646
• SMILES: S(=O)(=O)(Nc1nc2c(s1)cc(C(=O)O)cc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H9ClN2O4S2/c15-9-2-4-10(5-3-9)23(20,21)17-14-16-11-6-1-8(13(18)19)7-12(11)22-14/h1-7H,(H,16,17)(H,18,19)
• InChIKey: VKANJHRRLLLPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-(4-chlorophenylsulfonamido)benzo[d]thiazole-6-carboxylic acid

Database IDs

• PubChem SID: 162216921
• PubChem CID: 16426553

CALCULATED PROPERTIES

• Acid pKa: 3.862868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8837847
• LogD (pH = 7.4): -0.25614822
• Log P: 3.5470147
• Molar Refractivity: 85.4952 cm^3
• Polarizability: 34.79521 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true