4-carbamoyl-2-(4-chlorobenzenesulfonamido)butanoic acid

• ChemBase ID: 228676
• Molecular Formular: C11H13ClN2O5S
• Molecular Mass: 320.74932
• Monoisotopic Mass: 320.02337021
• SMILES: S(=O)(=O)(NC(C(=O)O)CCC(=O)N)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)Cl)CCC(=O)N
• InChI: InChI=1S/C11H13ClN2O5S/c12-7-1-3-8(4-2-7)20(18,19)14-9(11(16)17)5-6-10(13)15/h1-4,9,14H,5-6H2,(H2,13,15)(H,16,17)
• InChIKey: YFVYALDTWIYJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-(4-chlorobenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-(4-chlorobenzenesulfonamido)butanoic acid
• Synonyms: 4-Carbamoyl-2-(4-chloro-benzenesulfonylamino)-butyric acid

Database IDs

• MDL Number: MFCD03152551
• PubChem SID: 164284586
• PubChem CID: 3736288

CALCULATED PROPERTIES

• Acid pKa: 3.004671
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1647303
• LogD (pH = 7.4): -3.1826692
• Log P: 0.29365155
• Molar Refractivity: 71.1085 cm^3
• Polarizability: 28.647953 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.425

Product Information

• Purity: 95%