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

• ChemBase ID: 235327
• Molecular Formular: C12H13F3N2O5S
• Molecular Mass: 354.3022296
• Monoisotopic Mass: 354.04972719
• SMILES: S(=O)(=O)(NC(C(=O)O)CCC(=O)N)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: NC(=O)CCC(C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O5S/c13-12(14,15)7-2-1-3-8(6-7)23(21,22)17-9(11(19)20)4-5-10(16)18/h1-3,6,9,17H,4-5H2,(H2,16,18)(H,19,20)
• InChIKey: DKNVCRCWOLHANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05267034
• PubChem SID: 164291237
• PubChem CID: 3571208

CALCULATED PROPERTIES

• Acid pKa: 3.26159
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6518201
• LogD (pH = 7.4): -2.8674998
• Log P: 0.56745535
• Molar Refractivity: 72.2774 cm^3
• Polarizability: 28.097807 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.822

Product Information

• Purity: 95%