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

• ChemBase ID: 84457
• Molecular Formular: C14H12Cl3N3O2S
• Molecular Mass: 392.68798
• Monoisotopic Mass: 390.97158068
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)NC(=N)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=N)NS(=O)(=O)c1cc(C)c(cc1C)Cl
• InChI: InChI=1S/C14H12Cl3N3O2S/c1-7-4-11(8(2)3-10(7)15)23(21,22)20-14(18)9-5-12(16)19-13(17)6-9/h3-6H,1-2H3,(H2,18,20)
• InChIKey: SYHRNDJTZHDJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01764512
• PubChem SID: 162071573
• PubChem CID: 5709567

CALCULATED PROPERTIES

• Acid pKa: 9.493021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4963255
• LogD (pH = 7.4): 4.4932876
• Log P: 4.4963794
• Molar Refractivity: 105.3868 cm^3
• Polarizability: 36.275356 Å^3
• Polar Surface Area: 82.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true