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

• ChemBase ID: 79214
• Molecular Formular: C17H13Cl3N4O2S
• Molecular Mass: 443.73472
• Monoisotopic Mass: 441.98247972
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Nc1cccc(c1)Nc1c(c(nc(n1)Cl)Cl)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C17H13Cl3N4O2S/c1-10-5-7-13(8-6-10)27(25,26)24-12-4-2-3-11(9-12)21-16-14(18)15(19)22-17(20)23-16/h2-9,24H,1H3,(H,21,22,23)
• InChIKey: NMKFIVORIUGRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00108783
• PubChem SID: 162043977
• PubChem CID: 2774842

CALCULATED PROPERTIES

• Acid pKa: 7.975149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.4207363
• LogD (pH = 7.4): 5.3325725
• Log P: 5.4220223
• Molar Refractivity: 109.5649 cm^3
• Polarizability: 41.881145 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false