5-amino-N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-methylbenzene-1-sulfonamide

• ChemBase ID: 229500
• Molecular Formular: C14H14F2N2O2S2
• Molecular Mass: 344.3999664
• Monoisotopic Mass: 344.04647614
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)Nc1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1C)F
• InChI: InChI=1S/C14H14F2N2O2S2/c1-9-2-3-10(17)8-13(9)22(19,20)18-11-4-6-12(7-5-11)21-14(15)16/h2-8,14,18H,17H2,1H3
• InChIKey: NBDUVVLULMBYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-methylbenzenesulfonamide
• Synonyms: 5-Amino-N-(4-difluoromethylsulfanyl-phenyl)-2-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02702720
• PubChem SID: 164285410
• PubChem CID: 3667997

CALCULATED PROPERTIES

• Acid pKa: 7.8202147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8303003
• LogD (pH = 7.4): 3.7117102
• Log P: 3.8331776
• Molar Refractivity: 85.5685 cm^3
• Polarizability: 32.48125 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 230°C
• Hydrophobicity(logP): 3.207

Product Information

• Purity: 95%