N-cyclohexyl-N-methyl-6-sulfanylpyridine-3-sulfonamide

• ChemBase ID: 249006
• Molecular Formular: C12H18N2O2S2
• Molecular Mass: 286.41352
• Monoisotopic Mass: 286.08096983
• SMILES: S(=O)(=O)(N(C1CCCCC1)C)c1cnc(S)cc1
• Canonical SMILES: Sc1ccc(cn1)S(=O)(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C12H18N2O2S2/c1-14(10-5-3-2-4-6-10)18(15,16)11-7-8-12(17)13-9-11/h7-10H,2-6H2,1H3,(H,13,17)
• InChIKey: JRKBHWGLTCWZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-methyl-6-sulfanylpyridine-3-sulfonamide
• IUPAC Traditional name: N-cyclohexyl-N-methyl-6-sulfanylpyridine-3-sulfonamide
• Synonyms: N-cyclohexyl-6-mercapto-N-methylpyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD06655606
• PubChem SID: 164304916
• PubChem CID: 4962172

CALCULATED PROPERTIES

• Acid pKa: 7.3581104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2901368
• LogD (pH = 7.4): 1.9909759
• Log P: 2.2958915
• Molar Refractivity: 75.1899 cm^3
• Polarizability: 29.939428 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.846

Product Information

• Purity: 95%