Semnan University Press Applied Chemistry Today 2981-2437 13 48 2018 09 23 Synthesis of sulfacetamide and pKa calculation of its derivatives using ab initio methods Synthesis of sulfacetamide and pKa calculation of its derivatives using ab initio methods 311 324 2987 10.22075/chem.2017.11962.1163 FA Mohammad Reza Noorbala Department of chemistry, faculty of Science, Yazd University, Yazd, Iran Mansoor Namazian Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran Fatemah Tamaddon Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran Hamide Ajamein Ajamein Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran Journal Article 2017 07 28 Sulfonamides are a class of pharmaceutical compounds included –SO2NH– group that show a variety of biological activities. Sulfacetamide is an N-acyl sulfonamide that has broad-spectrum antibiotic effects.<br /> The acid-base properties of these compounds are believed to play an important role in their biological activities. Therefore, calculation of its acidic-basicity has a specific importance in predicting and justifying the pharmaceutical properties of this compound. In this study, the synthesis of sulfacetamide has been carried out from a new multi-steps method in presence of heterogeneous catalyst of nano zinc oxide and homogeneous base catalyst of magnesium hydroxide. The stage and overall yields are better and their reaction time is less than previous procedures. Using heterogeneous catalyst, recoverable nano zinc oxide and magnesium hydroxide in solvent-free condition is a new procedure for better synthesis of this compound. Also in this work, acidic-basicity of sulfacetamide and its derivatives have been studied using high level ab initio calculations. The calculated values have been found in good agreement with experimental data. Therefore, predictions of pharmaceutical properties of these compounds are possible. Sulfonamides are a class of pharmaceutical compounds included –SO2NH– group that show a variety of biological activities. Sulfacetamide is an N-acyl sulfonamide that has broad-spectrum antibiotic effects.<br /> The acid-base properties of these compounds are believed to play an important role in their biological activities. Therefore, calculation of its acidic-basicity has a specific importance in predicting and justifying the pharmaceutical properties of this compound. In this study, the synthesis of sulfacetamide has been carried out from a new multi-steps method in presence of heterogeneous catalyst of nano zinc oxide and homogeneous base catalyst of magnesium hydroxide. The stage and overall yields are better and their reaction time is less than previous procedures. Using heterogeneous catalyst, recoverable nano zinc oxide and magnesium hydroxide in solvent-free condition is a new procedure for better synthesis of this compound. Also in this work, acidic-basicity of sulfacetamide and its derivatives have been studied using high level ab initio calculations. The calculated values have been found in good agreement with experimental data. Therefore, predictions of pharmaceutical properties of these compounds are possible. https://chemistry.semnan.ac.ir/article_2987_921c5cb4e24a6f593f2d27ecbe8a0d69.pdf