2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

Systemtic Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone Openeye Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone CAS Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)-1-[4-(4-nitrophenyl)-1-piperazinyl]ethanone IUPAC Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone Traditional Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)-1-[4-(4-nitrophenyl)piperazino]ethanone Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)SCC(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)SCC(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])OC1

InChI

InChI=1S/C21H23N3O5S/c25-21(15-30-18-6-7-19-20(14-18)29-13-1-12-28-19)23-10-8-22(9-11-23)16-2-4-17(5-3-16)24(26)27/h2-7,14H,1,8-13,15H2