(benzylsulfamoyl)(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)amine

• ChemBase ID: 714301
• Molecular Formular: C14H19N3O2S3
• Molecular Mass: 357.51456
• Monoisotopic Mass: 357.06393986
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H19N3O2S3/c1-20-11-14-17-13(10-21-14)7-8-15-22(18,19)16-9-12-5-3-2-4-6-12/h2-6,10,15-16H,7-9,11H2,1H3
• InChIKey: KIFWWURUGMDQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)amine
• IUPAC Traditional name: (benzylsulfamoyl)(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)amine
• Synonyms: N-benzyl-N'-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.383139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6187663
• LogD (pH = 7.4): 1.6185097
• Log P: 1.6189113
• Molar Refractivity: 92.1667 cm^3
• Polarizability: 36.743027 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.83
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7