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

• ChemBase ID: 122419
• Molecular Formular: C17H15ClN2O4S
• Molecular Mass: 378.83
• Monoisotopic Mass: 378.04410565
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)Cl)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H15ClN2O4S/c18-12-5-7-13(8-6-12)25(23,24)20-16(17(21)22)9-11-10-19-15-4-2-1-3-14(11)15/h1-8,10,16,19-20H,9H2,(H,21,22)/t16-/m0/s1
• InChIKey: IEFVFKOHASQYES-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09749750
• PubChem SID: 162216772
• PubChem CID: 982211

CALCULATED PROPERTIES

• Acid pKa: 3.4079292
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1288153
• LogD (pH = 7.4): -0.1943474
• Log P: 3.2088332
• Molar Refractivity: 94.2014 cm^3
• Polarizability: 38.324844 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.421

Product Information

• Purity: 95%