2-chloro-N-(2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}phenyl)pyridine-3-carboxamide

• ChemBase ID: 82461
• Molecular Formular: C20H16Cl2N2O3S2
• Molecular Mass: 467.38864
• Monoisotopic Mass: 465.99793974
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCSc1c(cccc1)NC(=O)c1cccnc1Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)CCSc1ccccc1NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C20H16Cl2N2O3S2/c21-14-7-9-15(10-8-14)29(26,27)13-12-28-18-6-2-1-5-17(18)24-20(25)16-4-3-11-23-19(16)22/h1-11H,12-13H2,(H,24,25)
• InChIKey: HCQTVDWBWWOTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}phenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}phenyl)pyridine-3-carboxamide
• Synonyms: N3-[2-({2-[(4-chlorophenyl)sulphonyl]ethyl}thio)phenyl]-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00103530
• PubChem SID: 162069580
• PubChem CID: 2778598

CALCULATED PROPERTIES

• Acid pKa: 9.45081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.438428
• LogD (pH = 7.4): 4.434821
• Log P: 4.438475
• Molar Refractivity: 120.6636 cm^3
• Polarizability: 46.368217 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true