(benzylsulfamoyl)[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine

• ChemBase ID: 501932
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: S(=O)(=O)(NC(Cn1cncc1)C(C)(C)C)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NC(C(C)(C)C)Cn1cncc1)NCc1ccccc1
• InChI: InChI=1S/C16H24N4O2S/c1-16(2,3)15(12-20-10-9-17-13-20)19-23(21,22)18-11-14-7-5-4-6-8-14/h4-10,13,15,18-19H,11-12H2,1-3H3
• InChIKey: VRKFPCSMMIYDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine
• IUPAC Traditional name: (benzylsulfamoyl)[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine
• Synonyms: N-benzyl-N'-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.104744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2380898
• LogD (pH = 7.4): 1.7016839
• Log P: 1.7695193
• Molar Refractivity: 91.0006 cm^3
• Polarizability: 36.462353 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: 2.1
• LOG S: -3.45
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6