(4-methylsulfanyl-3-nitro-phenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

Systemtic Name: (4-methylsulfanyl-3-nitro-phenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone Openeye Name: (4-methylsulfanyl-3-nitro-phenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone CAS Name: [4-(methylthio)-3-nitrophenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazinyl]methanone IUPAC Name: (4-methylsulfanyl-3-nitrophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone Traditional Name: [4-(methylthio)-3-nitro-phenyl]-[4-(2,3,4-trimethoxybenzyl)piperazino]methanone Formula: C22H27N3O6S MolecularWeight: 461.53128

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)CN2CCN(CC2)C(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-])OC)OC

Isomeric SMILES

COC1=C(C(=C(C=C1)CN2CCN(CC2)C(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-])OC)OC

InChI

InChI=1S/C22H27N3O6S/c1-29-18-7-5-16(20(30-2)21(18)31-3)14-23-9-11-24(12-10-23)22(26)15-6-8-19(32-4)17(13-15)25(27)28/h5-8,13H,9-12,14H2,1-4H3