N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase ID: 539739
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2nc(cc(n2)C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H18N4O3S/c1-10-9-11(2)19-14(18-10)7-8-17-15(20)12-3-5-13(6-4-12)23(16,21)22/h3-6,9H,7-8H2,1-2H3,(H,17,20)(H2,16,21,22)
• InChIKey: SKODJSNDXREAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.950953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.51404387
• LogD (pH = 7.4): 0.513696
• Log P: 0.51482004
• Molar Refractivity: 86.861 cm^3
• Polarizability: 33.50198 Å^3
• Polar Surface Area: 115.04 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: 0.44
• LOG S: -2.01
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 5