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N-[2-(5-Bromo-2-morpholin-4-ylpyrim-idin-4-ylsulfan-yl)-4-meth-oxy-phen-yl]-2,4,6-trimethyl-benzene-sulfonamide.

ABSTRACT: In the title compound, C(24)H(27)BrN(4)O(4)S(2), the mol-ecule is twisted at the sulfonyl S atom with a C-S(O(2))-N(H)-C torsion angle of 62.6?(3)°. The benzene rings bridged by the sulfonamide group are tilted to each other by a dihedral angle of 60.6?(1)°. The dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 62.7?(1)°. The morpholine ring adopts a chair conformation. The mol-ecular conformation is stabilized by a weak intra-molecular ?-? stacking inter-action between the pyrimidine and the 2,4,6-trimethyl-benzene rings [centroid-centroid distance = 3.793?(2)?Å]. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds into a chain along the b axis.

SUBMITTER: Kumar M

PROVIDER: S-EPMC3515169 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

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N-[2-(5-Bromo-2-morpholin-4-ylpyrim-idin-4-ylsulfan-yl)-4-meth-oxy-phen-yl]-2,4,6-trimethyl-benzene-sulfonamide.

Kumar Mohan M Mallesha L L Sridhar M A MA Kapoor Kamini K Gupta Vivek K VK Kant Rajni R

Acta crystallographica. Section E, Structure reports online 20121003 Pt 11

In the title compound, C(24)H(27)BrN(4)O(4)S(2), the mol-ecule is twisted at the sulfonyl S atom with a C-S(O(2))-N(H)-C torsion angle of 62.6 (3)°. The benzene rings bridged by the sulfonamide group are tilted to each other by a dihedral angle of 60.6 (1)°. The dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 62.7 (1)°. The morpholine ring adopts a chair conformation. The mol-ecular conformation is stabilized by a weak intra-molecular π-π stacking inter-action between t ...[more]

PMID: 23284396

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N-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfan-yl}-4-meth-oxy-phen-yl)-2,4,6-trimethyl-benzene-sulfonamide.

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Project description:There are three independent mol-ecules in the asymmetric unit of the title compound, C12H15Br3O3, two of which have approximate trigonal symmetry, the third being conformationally different as it adopts near mirror symmetry. The crystal structure features C-H?Br inter-actions, a weak C-H?O hydrogen bond, ?-? inter-actions [minimum ring centroid separation = 3.4927?(18)?Å] and a short Br?Br contact [3.5894?(5)?Å], resulting in a three-dimensional supramolecular network.

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Project description:The sulfa-thia-zole mol-ecule in the title 1:1 co-crystal, C9H9N3O2S2·C18H12N6, adopts an approximate L-shape [dihedral angle between the five- and six-membered rings = 86.20 (9)°] and features an intra-molecular hypervalent S⋯O inter-action [2.8666 (15) Å]. Overall, the triazine mol-ecule has the shape of a disk as the pendant pyridine rings are relatively close to coplanar with the central ring [dihedral angles = 18.35 (9), 6.12 (9) and 4.67 (9)°]. In the crystal packing, a linear supra-molecular chain aligned along [01-1] is formed as a result of amino-pyridyl N-H⋯N hydrogen bonding with syn-disposed pyridyl mol-ecules of one triazine, and amine-pyridyl N-H⋯N hydrogen bonding with the third pydridyl ring of a second triazine mol-ecule. A three-dimensional architecture arises as the chains are connected by C-H⋯O inter-actions.

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Project description:In the title compound, C(17)H(15)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 87.12?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions.

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