N-(4-Methylpyrimidin-2-yl)-N′-2-(nitrophenylsulfonyl)urea has been synthesized and characterized by elemental analysis, IR and ¹H NMR spectra. Single crystals of the title compound have been obtained and determined. The crystal belongs to triclinic system, space group with cell parameters: a＝0.54159(1) nm, b＝1.1533(3) nm, c＝1.1857(4) nm, α＝83.907(6)°, β＝81.048(5)°, γ＝77.637(4)°, V＝0.7126(4) nm³, D_c＝1.572 g/cm³, Z＝2, F(000)＝348, R＝0.0659, wR＝0.1217. In the crystal structure, an intramolecular H-bond was formed be-tween a nitrogen atom of the heterocyclic ring and a neighboring hydrogen atom bonded with a nitrogen atom to connect the urea bridge. In vitro inhibitory activity against yeast AHAS has been determined and the inhibition constant K_i was (2.48±0.35)×10^－7 mol/L. Molecu-lar docking was used to dock the crystal structure of the title compound to the active site of yeast AHAS. It was found that the resulting conformation was similar to sulfonylurea herbicide in complex with AHAS and the biological activity was predicted reasonably well by the program. This study will provide assistance and guidance to further understand molecular structure of sulfonylurea and its herbicidal activity and to design new compounds.

Key words: synthesis, sulfonylurea, crystal structure, molecular docking, biological activity