3-(4-acetamidobenzenesulfonamido)-3-(4-methylphenyl)propanoic acid

• ChemBase ID: 242621
• Molecular Formular: C18H20N2O5S
• Molecular Mass: 376.4268
• Monoisotopic Mass: 376.10929275
• SMILES: S(=O)(=O)(NC(CC(=O)O)c1ccc(cc1)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)C)NS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H20N2O5S/c1-12-3-5-14(6-4-12)17(11-18(22)23)20-26(24,25)16-9-7-15(8-10-16)19-13(2)21/h3-10,17,20H,11H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: KBKXMWHBAQHVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetamidobenzenesulfonamido)-3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-acetamidobenzenesulfonamido)-3-(4-methylphenyl)propanoic acid
• Synonyms: 3-({[4-(acetylamino)phenyl]sulfonyl}amino)-3-(4-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD06371764
• PubChem SID: 164298531
• PubChem CID: 4961660

CALCULATED PROPERTIES

• Acid pKa: 3.6791198
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2343355
• LogD (pH = 7.4): -1.2610542
• Log P: 2.0533206
• Molar Refractivity: 98.0836 cm^3
• Polarizability: 37.923286 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%