3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 466206
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC=C(CC2)C)ccc1)N
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C13H16N2O3S/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(9-11)19(14,17)18/h2-5,9H,6-8H2,1H3,(H2,14,17,18)
• InChIKey: DZHAHJJPYRJPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonamide
• Synonyms: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.933416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7649679
• LogD (pH = 7.4): 0.7638574
• Log P: 0.7649822
• Molar Refractivity: 74.4743 cm^3
• Polarizability: 28.541676 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.31
• LOG S: -2.82
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2