4-[(4-sulfamoylphenyl)carbamoyl]butanoic acid

• ChemBase ID: 14527
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: c1(ccc(cc1)S(=O)(=O)N)NC(=O)CCCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)CCCC(=O)O
• InChI: InChI=1S/C11H14N2O5S/c12-19(17,18)9-6-4-8(5-7-9)13-10(14)2-1-3-11(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)(H2,12,17,18)
• InChIKey: LWQOMLSINAECDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-sulfamoylphenyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(4-sulfamoylphenyl)carbamoyl]butanoic acid
• Synonyms: 4-(4-Sulfamoyl-phenylcarbamoyl)-butyric acid

Database IDs

• MDL Number: MFCD00159345
• PubChem SID: 160977834
• PubChem CID: 733060

CALCULATED PROPERTIES

• Acid pKa: 3.7885573
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6268362
• LogD (pH = 7.4): -3.181695
• Log P: 0.08641837
• Molar Refractivity: 68.5732 cm^3
• Polarizability: 26.672966 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false