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In the pursuit to find corrosion inhibitors of superior efficacy, N‐(pyrimidin‐2‐yl)‐4‐[(quinazoline‐4‐yl)amino]benzene‐1‐sulfonamide (PQS) and N‐(4‐methylpyrimidin‐2‐yl)‐4‐[(quinazoline‐4‐yl)amino]benzene‐1‐sulfonamide (MQS) are the two new sulfonamides employed, which have decelerating effect on mild steel (MS) corrosion in a medium 0.5 M HCl and were found to have an efficiency of 98.7 % and 96.8 % respectively (303 K for 40 ppm concentration) deliberated through the electrochemical techniques (PDP and EIS). The inhibitory efficacy relies on the temperature of the solution and inhibitor concentration. PQS had greater stability than MQS at higher temperatures which is indicative in the obtained experimental data. The relative adsorption process was in consonance with the Langmuir adsorption isotherm. The SEM, EDS, FT‐IR, and AFM analysis validated PQS and MQS to form a barrier on MS, opposing corrosion. The potential energy surfaces (PES) scan and a theoretical study for PQS and MQS were probed employing density functional theory (DFT) at B3LYP/6‐311+G(d, p) basis set level that explicated the formation of a complex between the sulfonamides and MS. The corrosion inhibition efficiency of PQS and MQS inferred from experimental and theoretical data comply, making them credible corrosion inhibitors. [ABSTRACT FROM AUTHOR]

A new series of halogenated 4-thiazolidinone derivatives bearing the sulfonamide moiety was synthesized and characterized via FT-IR, 1H NMR, 13C NMR, HRMS and single crystal X-ray analysis. The newly synthesized target compounds were screened for their in vitro cytotoxicity on the HepG2 and MDA-MB-231 cell lines, and antimicrobial and antitubercular activity. The compounds showed promising anticancer activity towards the MDA-MB-231 cell line, and the trichloro derivatives with p-chloro substitution (6i) and p-hydroxy substitution (7e) exhibited excellent anticancer activity. Compounds 6b and 7c were observed to be moderate antimicrobial agents. The seven most potent anticancer agents were further studied for their antitubercular activity against an M. tuberculosis strain and it was found that compound 7e showed significant antitubercular activity. The potent candidates were also tested for hemolysis activity against human RBC cells and were found to be non-toxic. The mode of action for the observed anticancer activity was further supported by molecular docking studies of the potent compounds against the enzyme Aurora kinase (PDB ID: URL URL="HTTP://XLINK.RSC.ORG/?PDB=4ZTR"4ZTR/URL). Molecular dynamics (MD) simulations were further performed to study the stability of the ligand–protein complex. [ABSTRACT FROM AUTHOR]

Three quinazolin-4-ylamino derivatives containing phenylbenzenesulfonamides (7a-7c) were synthesized by reacting (E)- N '-(2-cyanophenyl)- N,N -dimethyl formamidine (6) with different 4-amino- N -(phenyl)benzenesulfonamides (4a-4c) and characterized by different techniques such as HRMS, IR, 1H NMR and 13C NMR spectroscopy. The structural properties were further examined by single crystal X-ray diffraction method. The X-ray data shows that compounds 7a and 7c contain two molecules and 7b contains one molecule in the asymmetric unit. Comparison of conformation of two distinct molecules, "A" and "B", in the asymmetric unit of 7a and 7c were studied with the aid of reported literature. The in vitro antiproliferative activity of the compounds was tested against two breast cancer cell lines (MDA-MB-231 and MCF7). Compound 7b observed as a highest potent candidate against MDA-MB-231with IC 50 of 5.44 μg/mL. Antimicrobial activity was also screened against bacterial and fungal strains. Compound 7a with chloro substitution was observed as the most potent candidate against the Gram-negative bacterial strains, whereas the compounds showed no significant activity against the fungal strain. Image 1 • Three quinazolin-4-ylamino derivatives containing phenylbenzenesulfonamides (7a-7c) were synthesized. • Structural properties were examined by single crystal X-ray diffraction. • Two different types (A and B) of molecular conformations of crystals were studied. • In vitro antiproliferative and antimicrobial activity studies were performed. [ABSTRACT FROM AUTHOR]

In the present work, two new potentially active quinazolin-4-yl-aminobenzenesulfonamide derivatives, N-(5-methyl-1,2-oxazol-3-yl)-4-[(quinazolin-4-yl)amino]benzene-1-sulfonamide ( 4a ) and N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(quinazolin-4-yl)amino]benzene-1-sulfonamide ( 4b ), were synthesized and the structures were confirmed by different spectroscopic techniques like FT-IR, 1 H NMR, 13 C NMR, HRMS and elemental analysis. The crystal structures were solved by single crystal X-ray diffraction (XRD) studies. The single crystal XRD studies revealed that the compound 4a crystallized in monoclinic crystal system in P 2 1 /n space group with Z = 4 and compound 4b crystallized in triclinic crystal system in P-1 space group with Z = 2. The XRD study has explained the intramolecular interactions of the title compounds. The thermal behaviour was determined with the aid of differential scanning calorimetry (DSC) and thermogravimetry-differential thermal analysis (TG-DTA). Further, the Hirshfeld surface analysis with finger plots and the electrostatic potential map has shown the nature of interactions and percentage contribution from each individual intermolecular contact of these title compounds. The H⋯H interactions have maximum contributions and C⋯H, O⋯H and N⋯H also have shown major contributions to the total area of the surface. In vitro antimicrobial activity studies have disclosed that the compound 4b exhibited a moderate antibacterial activity against B. Subtilis and E. Coli strains and excellent activity against the fungal strain, A. Niger . In vitro anticancer activity of the compounds 4a and 4b was also screened against MCF 7 and MDA-MB-231 breast cancer cell lines and revealed that there is no significant effect of substitution on biological activity for the synthesized compounds. [ABSTRACT FROM AUTHOR]