2-(3-cyano-3-methylpiperidine-1-carbonyl)thiophene-3-sulfonamide

• ChemBase ID: 589347
• Molecular Formular: C12H15N3O3S2
• Molecular Mass: 313.3958
• Monoisotopic Mass: 313.05548336
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(C#N)(CCC1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C12H15N3O3S2/c1-12(7-13)4-2-5-15(8-12)11(16)10-9(3-6-19-10)20(14,17)18/h3,6H,2,4-5,8H2,1H3,(H2,14,17,18)
• InChIKey: PNQBRFONIJYTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyano-3-methylpiperidine-1-carbonyl)thiophene-3-sulfonamide
• IUPAC Traditional name: 2-(3-cyano-3-methylpiperidine-1-carbonyl)thiophene-3-sulfonamide
• Synonyms: 2-[(3-cyano-3-methylpiperidin-1-yl)carbonyl]thiophene-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.63300735
• LogD (pH = 7.4): 0.6233964
• Log P: 0.6331317
• Molar Refractivity: 75.6858 cm^3
• Polarizability: 29.292269 Å^3
• Polar Surface Area: 104.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.9907055
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.72
• LOG S: -2.45
• Polar Surface Area: 104.26 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4