2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 236672
• Molecular Formular: C18H14ClF3N2O4S
• Molecular Mass: 446.8279696
• Monoisotopic Mass: 446.03149028
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1c[nH]c2c1cccc2)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H14ClF3N2O4S/c19-14-6-5-11(8-13(14)18(20,21)22)29(27,28)24-16(17(25)26)7-10-9-23-15-4-2-1-3-12(10)15/h1-6,8-9,16,23-24H,7H2,(H,25,26)
• InChIKey: YOZOZANENKPWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD05272470
• PubChem SID: 164292582
• PubChem CID: 3418022

CALCULATED PROPERTIES

• Acid pKa: 3.4480805
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0451124
• LogD (pH = 7.4): 0.693215
• Log P: 4.086682
• Molar Refractivity: 100.1751 cm^3
• Polarizability: 39.52458 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 4.656

Product Information

• Purity: 95%