4-{[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]sulfamoyl}benzoic acid

• ChemBase ID: 245791
• Molecular Formular: C23H19ClN2O4S
• Molecular Mass: 454.92596
• Monoisotopic Mass: 454.07540578
• SMILES: S(=O)(=O)(NCC(c1c[nH]c2c1cccc2)c1c(Cl)cccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: Clc1ccccc1C(c1c[nH]c2c1cccc2)CNS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H19ClN2O4S/c24-21-7-3-1-5-17(21)20(19-13-25-22-8-4-2-6-18(19)22)14-26-31(29,30)16-11-9-15(10-12-16)23(27)28/h1-13,20,25-26H,14H2,(H,27,28)
• InChIKey: BQOUDJGEXVZTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-{[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]sulfamoyl}benzoic acid
• Synonyms: 4-{[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]sulfamoyl}benzoic acid

Database IDs

• MDL Number: MFCD11729598
• PubChem SID: 164301701
• PubChem CID: 42913133

CALCULATED PROPERTIES

• Acid pKa: 3.5389924
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7210925
• LogD (pH = 7.4): 1.3114984
• Log P: 4.6752534
• Molar Refractivity: 120.1943 cm^3
• Polarizability: 47.857395 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.37

Product Information

• Purity: 95%