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

• ChemBase ID: 552493
• Molecular Formular: C14H17N3O3S2
• Molecular Mass: 339.43308
• Monoisotopic Mass: 339.07113342
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nc(sc2)C(C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C14H17N3O3S2/c1-9(2)14-17-11(8-21-14)7-16-13(18)10-3-5-12(6-4-10)22(15,19)20/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H2,15,19,20)
• InChIKey: DYPYJZSGUVJZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4843025
• LogD (pH = 7.4): 1.483825
• Log P: 1.4849176
• Molar Refractivity: 85.1319 cm^3
• Polarizability: 33.17138 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -3.84
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 4