(benzylsulfamoyl)[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase ID: 689576
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: S(=O)(=O)(N(Cc1ncc(cc1)CC)C)NCc1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C16H21N3O2S/c1-3-14-9-10-16(17-11-14)13-19(2)22(20,21)18-12-15-7-5-4-6-8-15/h4-11,18H,3,12-13H2,1-2H3
• InChIKey: QICUESAWELMHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC Traditional name: (benzylsulfamoyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• Synonyms: N'-benzyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.93023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9043438
• LogD (pH = 7.4): 1.949732
• Log P: 1.9504601
• Molar Refractivity: 87.72 cm^3
• Polarizability: 34.982635 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -1.83
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5