(2S)-2-(4-acetamidobenzenesulfonamido)-2-phenylacetic acid

• ChemBase ID: 122432
• Molecular Formular: C16H16N2O5S
• Molecular Mass: 348.37364
• Monoisotopic Mass: 348.07799262
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)c1ccccc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H16N2O5S/c1-11(19)17-13-7-9-14(10-8-13)24(22,23)18-15(16(20)21)12-5-3-2-4-6-12/h2-10,15,18H,1H3,(H,17,19)(H,20,21)/t15-/m0/s1
• InChIKey: CPNDWLIIQRYPLM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-acetamidobenzenesulfonamido)-2-phenylacetic acid
• IUPAC Traditional name: (S)-4-acetamidobenzenesulfonamido(phenyl)acetic acid
• Synonyms: (S)-2-(4-acetamidophenylsulfonamido)-2-phenylacetic acid

Database IDs

• PubChem SID: 162216785
• PubChem CID: 776660

CALCULATED PROPERTIES

• Acid pKa: 3.018466
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.99064916
• LogD (pH = 7.4): -2.017889
• Log P: 1.4550757
• Molar Refractivity: 88.4181 cm^3
• Polarizability: 34.33375 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true