2-(4-carbamoylbenzenesulfonamido)propanoic acid

• ChemBase ID: 239045
• Molecular Formular: C10H12N2O5S
• Molecular Mass: 272.27768
• Monoisotopic Mass: 272.04669249
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(C(=O)N)cc1
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C10H12N2O5S/c1-6(10(14)15)12-18(16,17)8-4-2-7(3-5-8)9(11)13/h2-6,12H,1H3,(H2,11,13)(H,14,15)
• InChIKey: MGZPCTYVXOSJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(4-carbamoylbenzenesulfonamido)propanoic acid
• Synonyms: 2-(4-carbamoylbenzenesulfonamido)propanoic acid

Database IDs

• MDL Number: MFCD11548839
• PubChem SID: 164294955
• PubChem CID: 43241528

CALCULATED PROPERTIES

• Acid pKa: 2.6588807
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0604825
• LogD (pH = 7.4): -3.8044612
• Log P: -0.2996595
• Molar Refractivity: 62.7695 cm^3
• Polarizability: 24.665882 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.066

Product Information

• Purity: 95%