2,6-dichloro-N-(2,4,5-trichlorobenzenesulfonyl)pyridine-4-carboximidamide

• ChemBase ID: 84459
• Molecular Formular: C12H6Cl5N3O2S
• Molecular Mass: 433.52494
• Monoisotopic Mass: 430.86233585
• SMILES: S(=O)(=O)(c1c(cc(c(c1)Cl)Cl)Cl)NC(=N)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=N)NS(=O)(=O)c1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C12H6Cl5N3O2S/c13-6-3-8(15)9(4-7(6)14)23(21,22)20-12(18)5-1-10(16)19-11(17)2-5/h1-4H,(H2,18,20)
• InChIKey: DJQJIXFXOFZLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(2,4,5-trichlorobenzenesulfonyl)pyridine-4-carboximidamide
• IUPAC Traditional name: 2,6-dichloro-N-(2,4,5-trichlorobenzenesulfonyl)pyridine-4-carboximidamide
• Synonyms: 2,4,5-trichloro-N-[(2,6-dichloropyridin-4-yl)(imino)methyl]benzenesulphonamide

Database IDs

• MDL Number: MFCD02180550
• PubChem SID: 162071575
• PubChem CID: 5709569

CALCULATED PROPERTIES

• Acid pKa: 7.524451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.673994
• LogD (pH = 7.4): 4.470059
• Log P: 4.677626
• Molar Refractivity: 104.914 cm^3
• Polarizability: 36.75823 Å^3
• Polar Surface Area: 82.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true