(benzylsulfamoyl)[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine

• ChemBase ID: 696702
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(NCc1c(nc(cc1C)C)OC)NCc1ccccc1
• Canonical SMILES: COc1nc(C)cc(c1CNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C16H21N3O3S/c1-12-9-13(2)19-16(22-3)15(12)11-18-23(20,21)17-10-14-7-5-4-6-8-14/h4-9,17-18H,10-11H2,1-3H3
• InChIKey: FQQQBYFMRHUMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine
• IUPAC Traditional name: (benzylsulfamoyl)[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine
• Synonyms: N-benzyl-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7426645
• LogD (pH = 7.4): 1.7679014
• Log P: 1.7688998
• Molar Refractivity: 90.1127 cm^3
• Polarizability: 35.595074 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.74
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5