3-{[(benzylsulfamoyl)(methyl)amino]methyl}phenol

• ChemBase ID: 322356
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: S(=O)(=O)(N(Cc1cc(O)ccc1)C)NCc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C15H18N2O3S/c1-17(12-14-8-5-9-15(18)10-14)21(19,20)16-11-13-6-3-2-4-7-13/h2-10,16,18H,11-12H2,1H3
• InChIKey: VMQFAFVAISJVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzylsulfamoyl)(methyl)amino]methyl}phenol
• IUPAC Traditional name: 3-{[(benzylsulfamoyl)(methyl)amino]methyl}phenol
• Synonyms: N'-benzyl-N-(3-hydroxybenzyl)-N-methylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.401285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8250506
• LogD (pH = 7.4): 1.8208324
• Log P: 1.8251052
• Molar Refractivity: 82.7378 cm^3
• Polarizability: 32.881557 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -2.26
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4