3,4-diamino-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 229659
• Molecular Formular: C13H12F3N3O2S
• Molecular Mass: 331.3134896
• Monoisotopic Mass: 331.0602323
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)N)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1cc(ccc1N)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2S/c14-13(15,16)8-2-1-3-9(6-8)19-22(20,21)10-4-5-11(17)12(18)7-10/h1-7,19H,17-18H2
• InChIKey: GYPWNSMTTFOWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diamino-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: 3,4-Diamino-N-(3-trifluoromethyl-phenyl)-benzenesulfonamide; 3,4-Diamino-N-(3-(trifluoromethyl)phenyl)benzenesulfonamide

Database IDs

• CAS Number: 380349-00-8
• MDL Number: MFCD03150306
• PubChem SID: 164285569
• PubChem CID: 3725287

CALCULATED PROPERTIES

• Acid pKa: 8.30137
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6800429
• LogD (pH = 7.4): 1.6357318
• Log P: 1.6809077
• Molar Refractivity: 78.2647 cm^3
• Polarizability: 28.67504 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%; 95+%