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

• ChemBase ID: 697756
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NC1CCOCC1
• InChI: InChI=1S/C18H24N2O4S/c1-14-5-9-20(10-6-14)18(21)15-3-2-4-17(13-15)25(22,23)19-16-7-11-24-12-8-16/h2-5,13,16,19H,6-12H2,1H3
• InChIKey: JQOKXPQGFDNONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.870444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9498279
• LogD (pH = 7.4): 0.9485444
• Log P: 0.94984436
• Molar Refractivity: 97.8465 cm^3
• Polarizability: 37.714634 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.81
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3