N-methyl-2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethane-1-sulfonamide

• ChemBase ID: 685724
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: S(=O)(=O)(CCNCc1c(OCC(=C)C)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNCc1ccccc1OCC(=C)C
• InChI: InChI=1S/C14H22N2O3S/c1-12(2)11-19-14-7-5-4-6-13(14)10-16-8-9-20(17,18)15-3/h4-7,15-16H,1,8-11H2,2-3H3
• InChIKey: FVBOOXSMTBLISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethanesulfonamide
• Synonyms: N-methyl-2-({2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2070045
• LogD (pH = 7.4): 0.49671328
• Log P: 1.0176253
• Molar Refractivity: 80.3323 cm^3
• Polarizability: 32.329567 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -2.19
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8