(benzylsulfamoyl)(2-hydroxyethyl)[(2-methylphenyl)methyl]amine

• ChemBase ID: 490875
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: S(=O)(=O)(N(Cc1c(C)cccc1)CCO)NCc1ccccc1
• Canonical SMILES: OCCN(S(=O)(=O)NCc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C17H22N2O3S/c1-15-7-5-6-10-17(15)14-19(11-12-20)23(21,22)18-13-16-8-3-2-4-9-16/h2-10,18,20H,11-14H2,1H3
• InChIKey: HTULSXOOHVJFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)(2-hydroxyethyl)[(2-methylphenyl)methyl]amine
• IUPAC Traditional name: (benzylsulfamoyl)(2-hydroxyethyl)[(2-methylphenyl)methyl]amine
• Synonyms: N'-benzyl-N-(2-hydroxyethyl)-N-(2-methylbenzyl)sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.746702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9519877
• LogD (pH = 7.4): 1.9518168
• Log P: 1.9519899
• Molar Refractivity: 92.0904 cm^3
• Polarizability: 36.501736 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.65
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6