4-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 260888
• Molecular Formular: C13H10ClF3N2O2S
• Molecular Mass: 350.7439096
• Monoisotopic Mass: 350.01036091
• SMILES: S(=O)(=O)(Nc1cc(C(F)(F)F)c(cc1)Cl)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C13H10ClF3N2O2S/c14-12-6-3-9(7-11(12)13(15,16)17)19-22(20,21)10-4-1-8(18)2-5-10/h1-7,19H,18H2
• InChIKey: FXBBJYBWNUVXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: 4-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12912775
• PubChem SID: 164316798
• PubChem CID: 10383268

CALCULATED PROPERTIES

• Acid pKa: 8.355434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1131525
• LogD (pH = 7.4): 3.073691
• Log P: 3.1138783
• Molar Refractivity: 78.3691 cm^3
• Polarizability: 29.479813 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.511

Product Information

• Purity: 95%