N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase ID: 754193
• Molecular Formular: C13H15N3O3S2
• Molecular Mass: 325.4065
• Monoisotopic Mass: 325.05548336
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(c2nc(cs2)C)C)cc1)N
• Canonical SMILES: CC(c1scc(n1)C)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H15N3O3S2/c1-8-7-20-13(15-8)9(2)16-12(17)10-3-5-11(6-4-10)21(14,18)19/h3-7,9H,1-2H3,(H,16,17)(H2,14,18,19)
• InChIKey: ZDSVIHGZIYLQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.947886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81001824
• LogD (pH = 7.4): 0.8090701
• Log P: 0.8101597
• Molar Refractivity: 80.4244 cm^3
• Polarizability: 31.344269 Å^3
• Polar Surface Area: 102.15 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: 1.31
• LOG S: -2.69
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 4