3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 664440
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(NCc1n(ccn1)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1nccn1C
• InChI: InChI=1S/C18H22N4O3S/c1-14-6-9-22(10-7-14)18(23)15-4-3-5-16(12-15)26(24,25)20-13-17-19-8-11-21(17)2/h3-6,8,11-12,20H,7,9-10,13H2,1-2H3
• InChIKey: JJCDWDDHTFERHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.35079423
• LogD (pH = 7.4): 0.87306273
• Log P: 0.8915039
• Molar Refractivity: 101.1621 cm^3
• Polarizability: 38.551434 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.857576
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.75
• LOG S: -2.57
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4