3-(hydrazinecarbonyl)-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 230536
• Molecular Formular: C14H12F3N3O3S
• Molecular Mass: 359.3235896
• Monoisotopic Mass: 359.05514692
• SMILES: S(=O)(=O)(Nc1cc(C(F)(F)F)ccc1)c1cc(C(=O)NN)ccc1
• Canonical SMILES: NNC(=O)c1cccc(c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O3S/c15-14(16,17)10-4-2-5-11(8-10)20-24(22,23)12-6-1-3-9(7-12)13(21)19-18/h1-8,20H,18H2,(H,19,21)
• InChIKey: KBKSVBWSGSNEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydrazinecarbonyl)-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(hydrazinecarbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: 3-Hydrazinocarbonyl-N-(3-trifluoromethyl-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03147276
• PubChem SID: 164286446
• PubChem CID: 4464464

CALCULATED PROPERTIES

• Acid pKa: 7.631486
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8893111
• LogD (pH = 7.4): 1.7205145
• Log P: 1.8929242
• Molar Refractivity: 82.4264 cm^3
• Polarizability: 30.713053 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.234

Product Information

• Purity: 95%