1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanyl-ethanone

Systemtic Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanyl-ethanone Openeye Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-ethanone CAS Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]-2-[(1-oxido-2-pyridin-1-iumyl)thio]ethanone IUPAC Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone Traditional Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]-2-[(1-oxidopyridin-1-ium-2-yl)thio]ethanone Formula: C20H23N3O6S2 MolecularWeight: 465.54312

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)C(=O)CSC4=CC=CC=[N+]4[O-])OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)C(=O)CSC4=CC=CC=[N+]4[O-])OC1

InChI

InChI=1S/C20H23N3O6S2/c24-19(15-30-20-4-1-2-7-23(20)25)21-8-10-22(11-9-21)31(26,27)16-5-6-17-18(14-16)29-13-3-12-28-17/h1-2,4-7,14H,3,8-13,15H2