3-amino-N-{4-[(difluoromethyl)sulfanyl]phenyl}benzene-1-sulfonamide

• ChemBase ID: 229471
• Molecular Formular: C13H12F2N2O2S2
• Molecular Mass: 330.3733864
• Monoisotopic Mass: 330.03082607
• SMILES: S(=O)(=O)(Nc1ccc(SC(F)F)cc1)c1cc(N)ccc1
• Canonical SMILES: FC(Sc1ccc(cc1)NS(=O)(=O)c1cccc(c1)N)F
• InChI: InChI=1S/C13H12F2N2O2S2/c14-13(15)20-11-6-4-10(5-7-11)17-21(18,19)12-3-1-2-9(16)8-12/h1-8,13,17H,16H2
• InChIKey: CYPISBFZHWKBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-{4-[(difluoromethyl)sulfanyl]phenyl}benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-{4-[(difluoromethyl)sulfanyl]phenyl}benzenesulfonamide
• Synonyms: 3-Amino-N-(4-difluoromethylsulfanyl-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704628
• PubChem SID: 164285381
• PubChem CID: 3832978

CALCULATED PROPERTIES

• Acid pKa: 7.7469087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.317328
• LogD (pH = 7.4): 3.1801512
• Log P: 3.3197563
• Molar Refractivity: 80.5273 cm^3
• Polarizability: 30.729471 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.708

Product Information

• Purity: 95%