3-(2-chlorophenyl)-3-(4-acetamidobenzenesulfonamido)propanoic acid

• ChemBase ID: 231286
• Molecular Formular: C17H17ClN2O5S
• Molecular Mass: 396.84528
• Monoisotopic Mass: 396.05467033
• SMILES: S(=O)(=O)(NC(CC(=O)O)c1c(Cl)cccc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: OC(=O)CC(c1ccccc1Cl)NS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C17H17ClN2O5S/c1-11(21)19-12-6-8-13(9-7-12)26(24,25)20-16(10-17(22)23)14-4-2-3-5-15(14)18/h2-9,16,20H,10H2,1H3,(H,19,21)(H,22,23)
• InChIKey: PLNZCUGLUFJRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-(4-acetamidobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-(4-acetamidobenzenesulfonamido)propanoic acid
• Synonyms: 3-(4-Acetylamino-benzenesulfonylamino)-3-(2-chloro-phenyl)-propionic acid

Database IDs

• MDL Number: MFCD03964715
• PubChem SID: 164287196
• PubChem CID: 3682575

CALCULATED PROPERTIES

• Acid pKa: 3.5453477
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.19589877
• LogD (pH = 7.4): -1.2180061
• Log P: 2.143944
• Molar Refractivity: 97.8472 cm^3
• Polarizability: 38.092285 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%