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

• ChemBase ID: 79216
• Molecular Formular: C16H10Cl4N4O2S
• Molecular Mass: 464.1532
• Monoisotopic Mass: 461.9278573
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)Nc1cc(ccc1)Nc1nc(nc(c1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C16H10Cl4N4O2S/c17-9-4-6-12(7-5-9)27(25,26)24-11-3-1-2-10(8-11)21-15-13(18)14(19)22-16(20)23-15/h1-8,24H,(H,21,22,23)
• InChIKey: VQIPRUAWRQHAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00177893
• PubChem SID: 162043979
• PubChem CID: 2774843

CALCULATED PROPERTIES

• Acid pKa: 7.8133025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.5107803
• LogD (pH = 7.4): 5.3895645
• Log P: 5.5126457
• Molar Refractivity: 109.3285 cm^3
• Polarizability: 42.073624 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false