(benzylsulfamoyl)(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine

• ChemBase ID: 715566
• Molecular Formular: C13H15N5O2S2
• Molecular Mass: 337.4205
• Monoisotopic Mass: 337.06671675
• SMILES: c12nc(cn1ncs2)C(NS(=O)(=O)NCc1ccccc1)C
• Canonical SMILES: CC(c1cn2c(n1)scn2)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H15N5O2S2/c1-10(12-8-18-13(16-12)21-9-14-18)17-22(19,20)15-7-11-5-3-2-4-6-11/h2-6,8-10,15,17H,7H2,1H3
• InChIKey: CIPAGMLWPNUKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• IUPAC Traditional name: (benzylsulfamoyl)(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• Synonyms: N-benzyl-N'-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.051652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3642225
• LogD (pH = 7.4): 1.3638188
• Log P: 1.364682
• Molar Refractivity: 105.383 cm^3
• Polarizability: 33.12032 Å^3
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.45
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 4