4-chloro-2-(4-acetamidobenzenesulfonamido)benzoic acid

• ChemBase ID: 237115
• Molecular Formular: C15H13ClN2O5S
• Molecular Mass: 368.79212
• Monoisotopic Mass: 368.02337021
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)ccc(c1)Cl)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C15H13ClN2O5S/c1-9(19)17-11-3-5-12(6-4-11)24(22,23)18-14-8-10(16)2-7-13(14)15(20)21/h2-8,18H,1H3,(H,17,19)(H,20,21)
• InChIKey: LZPIPKUJAHFIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-acetamidobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(4-acetamidobenzenesulfonamido)benzoic acid
• Synonyms: 2-({[4-(acetylamino)phenyl]sulfonyl}amino)-4-chlorobenzoic acid

Database IDs

• MDL Number: MFCD06655062
• PubChem SID: 164293025
• PubChem CID: 2110622

CALCULATED PROPERTIES

• Acid pKa: 4.0247717
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4736953
• LogD (pH = 7.4): -1.271545
• Log P: 1.9602491
• Molar Refractivity: 89.8142 cm^3
• Polarizability: 34.41747 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.329

Product Information

• Purity: 95%