Guerfi, Meriem; Berredjem, Malika; Bahadi, Rania; Djouad, Seif-Eddine; Bouzina, Abdeslem; Aissaoui, Mohamed published the artcile< An efficient synthesis, characterization, DFT study and molecular docking of novel sulfonylcycloureas>, Formula: C8H18ClNO2, the main research area is sulfonylcyclourea preparation DFT mol docking; sulfonamide ethyl bis chloroethyl carbamate cyclization.
Sulfonylcycloureas derivatives I (R = H, i-Bu, Bn, etc.) are novel heterocyclic compounds synthesized by condensation reaction of several sulfonamides derived from aminoesters with Et bis(2-chloroethyl)carbamate. Series of these desired products are obtained from good to excellent yields within 3-4 h in all cases. Mol. docking are used to study the anticancer activity of the most active compounds Mol. docking of the mol.s into the AKR1C1 crystal structure reveals the key interactions with the active site. The theor. calculations for the compounds I were performed using DFT/B3LYP/6-31 G (d,p) method. The optimized structural parameters, Frontier MOs (FMO’s) and global reactivity descriptors were determined The dipole moment (μ), polarizability (α) and first order hyperpolarizability (β) values of the title compound have been computed at the same level of theory on the finite field approach.
Journal of Molecular Structure published new progress about Amino acid esters Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 2743-40-0 belongs to class esters-buliding-blocks, and the molecular formula is C8H18ClNO2, Formula: C8H18ClNO2.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics