N-[2-(tert-butylsulfanyl)ethyl]-2,6-dichloropyridine-4-carboxamide

• ChemBase ID: 81143
• Molecular Formular: C12H16Cl2N2OS
• Molecular Mass: 307.23924
• Monoisotopic Mass: 306.0360395
• SMILES: n1c(cc(cc1Cl)C(=O)NCCSC(C)(C)C)Cl
• Canonical SMILES: O=C(c1cc(Cl)nc(c1)Cl)NCCSC(C)(C)C
• InChI: InChI=1S/C12H16Cl2N2OS/c1-12(2,3)18-5-4-15-11(17)8-6-9(13)16-10(14)7-8/h6-7H,4-5H2,1-3H3,(H,15,17)
• InChIKey: MGJKABAMGWNEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tert-butylsulfanyl)ethyl]-2,6-dichloropyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(tert-butylsulfanyl)ethyl]-2,6-dichloropyridine-4-carboxamide
• Synonyms: N4-[2-(tert-butylthio)ethyl]-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00120547
• PubChem SID: 162068262
• PubChem CID: 2776982

CALCULATED PROPERTIES

• Acid pKa: 13.454676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0133283
• LogD (pH = 7.4): 3.013328
• Log P: 3.0133283
• Molar Refractivity: 80.6875 cm^3
• Polarizability: 30.298449 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true