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

• ChemBase ID: 235894
• Molecular Formular: C12H13F3N2O5S
• Molecular Mass: 354.3022296
• Monoisotopic Mass: 354.04972719
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NC(C(=O)O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(C(=O)O)NS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O5S/c13-12(14,15)7-3-1-2-4-9(7)23(21,22)17-8(11(19)20)5-6-10(16)18/h1-4,8,17H,5-6H2,(H2,16,18)(H,19,20)
• InChIKey: MKMYDGDMMJGGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06334885
• PubChem SID: 164291804
• PubChem CID: 3538718

CALCULATED PROPERTIES

• Acid pKa: 3.2695436
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6444402
• LogD (pH = 7.4): -2.877335
• Log P: 0.56745535
• Molar Refractivity: 72.2774 cm^3
• Polarizability: 28.098911 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%