3-(azetidine-1-carbonyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 739906
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCc1cc(nc(c1)C)C
• Canonical SMILES: Cc1cc(CNS(=O)(=O)c2cccc(c2)C(=O)N2CCC2)cc(n1)C
• InChI: InChI=1S/C18H21N3O3S/c1-13-9-15(10-14(2)20-13)12-19-25(23,24)17-6-3-5-16(11-17)18(22)21-7-4-8-21/h3,5-6,9-11,19H,4,7-8,12H2,1-2H3
• InChIKey: YMYYKXYFGSUMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19869688
• LogD (pH = 7.4): 0.71127695
• Log P: 0.7589209
• Molar Refractivity: 96.5195 cm^3
• Polarizability: 37.311966 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -1.09
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4