N-(5-{[methyl(oxan-4-yl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide

• ChemBase ID: 737908
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(Nc1ncc(CN(C2CCOCC2)C)cn1)c1ccccc1
• Canonical SMILES: CN(C1CCOCC1)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-21(15-7-9-24-10-8-15)13-14-11-18-17(19-12-14)20-25(22,23)16-5-3-2-4-6-16/h2-6,11-12,15H,7-10,13H2,1H3,(H,18,19,20)
• InChIKey: YNBOUJGLFNISLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[methyl(oxan-4-yl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide
• IUPAC Traditional name: N-(5-{[methyl(oxan-4-yl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide
• Synonyms: N-(5-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.800728 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.9135356
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4477683
• LogD (pH = 7.4): -0.16390133
• Log P: -0.030333452
• Molar Refractivity: 96.5187 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -1.48