6-chloro-N-(2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}ethyl)pyridine-3-carboxamide

• ChemBase ID: 95363
• Molecular Formular: C14H11ClF3N3O3S
• Molecular Mass: 393.7686496
• Monoisotopic Mass: 393.01617457
• SMILES: S(=O)(=O)(c1ncc(cc1)C(F)(F)F)CCNC(=O)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)NCCS(=O)(=O)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H11ClF3N3O3S/c15-11-3-1-9(7-20-11)13(22)19-5-6-25(23,24)12-4-2-10(8-21-12)14(16,17)18/h1-4,7-8H,5-6H2,(H,19,22)
• InChIKey: ZDJQOIUUXFCSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-{2-[5-(trifluoromethyl)pyridin-2-ylsulfonyl]ethyl}pyridine-3-carboxamide
• Synonyms: 6-chloro-N-(2-{[5-(trifluoromethyl)pyridin-2-yl]sulphonyl}ethyl)nicotinamide

Database IDs

• MDL Number: MFCD01566023
• PubChem SID: 162082012
• PubChem CID: 2779642

CALCULATED PROPERTIES

• Acid pKa: 13.761309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7029632
• LogD (pH = 7.4): 1.7029636
• Log P: 1.7029638
• Molar Refractivity: 85.4686 cm^3
• Polarizability: 32.174053 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true