Synthesis and crystal structure of the title molecule was reported here. The crystal is monoclinic, belonging to space group P21/n, with unit cell parameters a = 0. 786 1 (3)nm, b=0. 580 9(2) nm, c=3. 272 9(6) nm, β=93. 25°, V=1. 492(1) nm3, D.=1. 568 g/cm3, μ=2. 441 cm-1, F(0 0 0) =728 for 1 084 reflections. R=0. 046, R.=0. 046. Molecular structure was discussed. There are three different planes in the molecule, with a conjugated system in each. The conformation difference between this molecule and other sulfonylure a molecule which has a different bioactivity was compared.
A study of some sulfonylurea molecules with consideration of water molecules as its solvent was undertaken. The influence of the water molecules on the structure-activity relationship of the 35 sulfonylurea molecules was discussed . By supper-imposition of structural sulfonyl molecules, a molecular RMS was correlated with pI50, which denotes that the configuration difference in water solution is one of the reasons which causes the difference in bioactivity.
