N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 95399
• Molecular Formular: C17H10Cl3F3N4O2S
• Molecular Mass: 497.7061096
• Monoisotopic Mass: 495.95421428
• SMILES: S(=O)(=O)(c1ccc(cc1)C(F)(F)F)Nc1cccc(c1)Nc1c(c(nc(n1)Cl)Cl)Cl
• Canonical SMILES: Clc1nc(Nc2cccc(c2)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(c(n1)Cl)Cl
• InChI: InChI=1S/C17H10Cl3F3N4O2S/c18-13-14(19)25-16(20)26-15(13)24-10-2-1-3-11(8-10)27-30(28,29)12-6-4-9(5-7-12)17(21,22)23/h1-8,27H,(H,24,25,26)
• InChIKey: CKAQEUSSCMCPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N1-{3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl}-4-(trifluoromethyl)benzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00108782
• PubChem SID: 162082048
• PubChem CID: 2779702

CALCULATED PROPERTIES

• Acid pKa: 7.795341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.784506
• LogD (pH = 7.4): 5.659063
• Log P: 5.7864494
• Molar Refractivity: 110.4974 cm^3
• Polarizability: 41.431038 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false