N-[2-(dimethylsulfamoyl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 437791
• Molecular Formular: C11H19N3O3S3
• Molecular Mass: 337.48186
• Monoisotopic Mass: 337.05885448
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C11H19N3O3S3/c1-4-18-11-13-9(8-19-11)7-10(15)12-5-6-20(16,17)14(2)3/h8H,4-7H2,1-3H3,(H,12,15)
• InChIKey: NQLPQZOBPQMBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53061754
• LogD (pH = 7.4): 0.53063446
• Log P: 0.5306347
• Molar Refractivity: 81.966 cm^3
• Polarizability: 32.552845 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.38
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7