(benzylsulfamoyl)[2-(1H-imidazol-1-yl)-1-phenylethyl]amine

• ChemBase ID: 584394
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: S(=O)(=O)(NC(Cn1cncc1)c1ccccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NC(c1ccccc1)Cn1ccnc1)NCc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c23-25(24,20-13-16-7-3-1-4-8-16)21-18(14-22-12-11-19-15-22)17-9-5-2-6-10-17/h1-12,15,18,20-21H,13-14H2
• InChIKey: IQUAKEUUGCRQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)[2-(1H-imidazol-1-yl)-1-phenylethyl]amine
• IUPAC Traditional name: (benzylsulfamoyl)[2-(imidazol-1-yl)-1-phenylethyl]amine
• Synonyms: N-benzyl-N'-[2-(1H-imidazol-1-yl)-1-phenylethyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3405523
• LogD (pH = 7.4): 1.8041328
• Log P: 1.8716885
• Molar Refractivity: 97.4709 cm^3
• Polarizability: 38.683853 Å^3
• Polar Surface Area: 76.02 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: 2.11
• LOG S: -3.6
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6