4-carbamoyl-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]butanoic acid

• ChemBase ID: 235633
• Molecular Formular: C12H12ClF3N2O5S
• Molecular Mass: 388.7472896
• Monoisotopic Mass: 388.01075483
• SMILES: S(=O)(=O)(NC(C(=O)O)CCC(=O)N)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: NC(=O)CCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C12H12ClF3N2O5S/c13-8-2-1-6(5-7(8)12(14,15)16)24(22,23)18-9(11(20)21)3-4-10(17)19/h1-2,5,9,18H,3-4H2,(H2,17,19)(H,20,21)
• InChIKey: OBQXVMCPJCRGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]butanoic acid
• Synonyms: 5-amino-2-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD05269287
• PubChem SID: 164291543
• PubChem CID: 3473258

CALCULATED PROPERTIES

• Acid pKa: 3.0467892
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2483245
• LogD (pH = 7.4): -2.3004851
• Log P: 1.1715001
• Molar Refractivity: 77.0822 cm^3
• Polarizability: 30.115917 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%