N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4-sulfamoylbenzamide

• ChemBase ID: 540314
• Molecular Formular: C14H17N3O4S2
• Molecular Mass: 355.43248
• Monoisotopic Mass: 355.06604804
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2sc(nc2C)COC)cc1)N
• Canonical SMILES: COCc1nc(c(s1)CNC(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C14H17N3O4S2/c1-9-12(22-13(17-9)8-21-2)7-16-14(18)10-3-5-11(6-4-10)23(15,19)20/h3-6H,7-8H2,1-2H3,(H,16,18)(H2,15,19,20)
• InChIKey: DPCSGJDVGJWANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4-sulfamoylbenzamide
• IUPAC Traditional name: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2495618
• LogD (pH = 7.4): 0.24852663
• Log P: 0.24961162
• Molar Refractivity: 87.2817 cm^3
• Polarizability: 33.911785 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.43
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 6