(benzylsulfamoyl)[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amine

• ChemBase ID: 790629
• Molecular Formular: C14H19N3O2S2
• Molecular Mass: 325.44956
• Monoisotopic Mass: 325.09186886
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1sc(nc1C)CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H19N3O2S2/c1-11-12(2)20-14(17-11)8-9-15-21(18,19)16-10-13-6-4-3-5-7-13/h3-7,15-16H,8-10H2,1-2H3
• InChIKey: NXWGGOFRGWNEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC Traditional name: (benzylsulfamoyl)[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amine
• Synonyms: N-benzyl-N'-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3069725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6439599
• LogD (pH = 7.4): 1.6506288
• Log P: 1.6511974
• Molar Refractivity: 84.7428 cm^3
• Polarizability: 33.518196 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -3.93
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5