2-(4-chlorobenzenesulfonamido)-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 233930
• Molecular Formular: C12H12ClN3O4S
• Molecular Mass: 329.75938
• Monoisotopic Mass: 329.02370456
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1nc[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)Cl)Cc1nc[nH]c1
• InChI: InChI=1S/C12H12ClN3O4S/c13-8-1-3-10(4-2-8)21(19,20)16-11(12(17)18)5-9-6-14-7-15-9/h1-4,6-7,11,16H,5H2,(H,14,15)(H,17,18)
• InChIKey: UVYBNOUSAZKNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonamido)-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonamido)-3-(1H-imidazol-4-yl)propanoic acid
• Synonyms: 2-{[(4-chlorophenyl)sulfonyl]amino}-3-(1H-imidazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD01104948
• PubChem SID: 164289840
• PubChem CID: 3800168

CALCULATED PROPERTIES

• Acid pKa: 2.9054112
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.29826084
• LogD (pH = 7.4): -1.1541625
• Log P: -0.2717997
• Molar Refractivity: 75.4919 cm^3
• Polarizability: 30.103407 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.25

Product Information

• Purity: 95%