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

• ChemBase ID: 229479
• Molecular Formular: C13H11ClF2N2O2S2
• Molecular Mass: 364.8184464
• Monoisotopic Mass: 363.99185372
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)Cl)F
• InChI: InChI=1S/C13H11ClF2N2O2S2/c14-11-6-5-10(7-12(11)17)22(19,20)18-8-1-3-9(4-2-8)21-13(15)16/h1-7,13,18H,17H2
• InChIKey: IXYMGKKLPAPPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02696646
• PubChem SID: 164285389
• PubChem CID: 2947894

CALCULATED PROPERTIES

• Acid pKa: 7.752463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9216425
• LogD (pH = 7.4): 3.7856448
• Log P: 3.923801
• Molar Refractivity: 85.3321 cm^3
• Polarizability: 32.688694 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.753

Product Information

• Purity: 95%