N-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfan-yl}-4-meth-oxy-phen-yl)benzene-sulfonamide.

ABSTRACT: The title compound, C(22)H(23)BrN(4)O(3)S(2), crystallizes with two mol-ecules, A and B, in the asymmetric unit. In one of these, the meth-oxy group is disordered over two sets of sites in a 0.565?(9):0.435?(9) ratio. The benzene rings bridged by the sulfonamide group are tilted relative to each other by 37.4?(1) and 56.1?(1)° in mol-ecules A and B, respectively, while the dihedral angles between the sulfur-bridged pyrimidine and benzene rings are 72.4?(1) and 70.2?(1)° for A and B, respectively. The piperidine ring adopts a chair conformation in both mol-ecules. In the crystal, inversion dimers linked by pairs of N-H?N hydrogen bonds occur for both A and B; the dimers are linked into [010] chains by C-H?O hydrogen bonds. The crystal structure also features inversion-generated aromatic ?-? stacking inter-actions between the pyrimidine rings for both mol-ecules [centroid-centroid distances = 3.412?(2) (mol-ecule A) and 3.396?(2)?Å (mol-ecule B)].

SUBMITTER: Kumar M 

PROVIDER: S-EPMC3515297 | biostudies-other | 2012 Nov

REPOSITORIES: biostudies-other