4-sulfamoyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase ID: 426033
• Molecular Formular: C12H13N3O3S2
• Molecular Mass: 311.37992
• Monoisotopic Mass: 311.03983329
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2ncsc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCc1cscn1
• InChI: InChI=1S/C12H13N3O3S2/c13-20(17,18)11-3-1-9(2-4-11)12(16)14-6-5-10-7-19-8-15-10/h1-4,7-8H,5-6H2,(H,14,16)(H2,13,17,18)
• InChIKey: QHXCNUMCBCHURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.950969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35504076
• LogD (pH = 7.4): 0.35425952
• Log P: 0.35534346
• Molar Refractivity: 76.1892 cm^3
• Polarizability: 29.596853 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: -0.001
• LOG S: -3.13
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5