2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-N-methylethane-1-sulfonamide

• ChemBase ID: 728767
• Molecular Formular: C14H24N2O3S
• Molecular Mass: 300.41696
• Monoisotopic Mass: 300.15076364
• SMILES: S(=O)(=O)(CCNCc1c(c(c(cc1C)C)CO)C)NC
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCCS(=O)(=O)NC)C
• InChI: InChI=1S/C14H24N2O3S/c1-10-7-11(2)14(9-17)12(3)13(10)8-16-5-6-20(18,19)15-4/h7,15-17H,5-6,8-9H2,1-4H3
• InChIKey: KPZUZLYYKLUQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-N-methylethanesulfonamide
• Synonyms: 2-{[3-(hydroxymethyl)-2,4,6-trimethylbenzyl]amino}-N-methylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.686089
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7786443
• LogD (pH = 7.4): -0.08473748
• Log P: 0.97359985
• Molar Refractivity: 82.3639 cm^3
• Polarizability: 32.284313 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.35
• LOG S: -1.53
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6