4-(4-acetamidobenzenesulfonamido)butanoic acid

• ChemBase ID: 122437
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C)cc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C12H16N2O5S/c1-9(15)14-10-4-6-11(7-5-10)20(18,19)13-8-2-3-12(16)17/h4-7,13H,2-3,8H2,1H3,(H,14,15)(H,16,17)
• InChIKey: OUVNEDIUOZRZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetamidobenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(4-acetamidobenzenesulfonamido)butanoic acid
• Synonyms: 4-(4-acetamidophenylsulfonamido)butanoic acid

Database IDs

• PubChem SID: 162216790
• PubChem CID: 2385405

CALCULATED PROPERTIES

• Acid pKa: 3.3809555
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.061461
• LogD (pH = 7.4): -3.363908
• Log P: 0.044320267
• Molar Refractivity: 73.5146 cm^3
• Polarizability: 28.493578 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true