1-(4-chloranyl-3-nitro-phenyl)sulfonyl-4-[6-ethyl-2-methyl-5-(phenylmethyl)pyrimidin-4-yl]-1,4-diazepane

Systemtic Name: 1-(4-chloranyl-3-nitro-phenyl)sulfonyl-4-[6-ethyl-2-methyl-5-(phenylmethyl)pyrimidin-4-yl]-1,4-diazepane Openeye Name: 1-(5-benzyl-6-ethyl-2-methyl-pyrimidin-4-yl)-4-(4-chloro-3-nitro-phenyl)sulfonyl-1,4-diazepane CAS Name: 1-(4-chloro-3-nitrophenyl)sulfonyl-4-[6-ethyl-2-methyl-5-(phenylmethyl)-4-pyrimidinyl]-1,4-diazepane IUPAC Name: 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-chloro-3-nitrophenyl)sulfonyl-1,4-diazepane Traditional Name: 1-(5-benzyl-6-ethyl-2-methyl-pyrimidin-4-yl)-4-(4-chloro-3-nitro-phenyl)sulfonyl-1,4-diazepane Formula: C25H28ClN5O4S MolecularWeight: 530.03892

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=NC(=N1)C)N2CCCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])CC4=CC=CC=C4

Isomeric SMILES

CCC1=C(C(=NC(=N1)C)N2CCCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C25H28ClN5O4S/c1-3-23-21(16-19-8-5-4-6-9-19)25(28-18(2)27-23)29-12-7-13-30(15-14-29)36(34,35)20-10-11-22(26)24(17-20)31(32)33/h4-6,8-11,17H,3,7,12-16H2,1-2H3