4-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzamide

Systemtic Name: 4-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzamide Openeye Name: 4-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzamide CAS Name: 4-[[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzamide IUPAC Name: 4-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzamide Traditional Name: 4-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzamide Formula: C22H27N4O6S+ MolecularWeight: 475.53798

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(=O)N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(=O)N)OC1

InChI

InChI=1S/C22H26N4O6S/c23-22(28)16-2-5-18(6-3-16)33(29,30)26-10-8-25(9-11-26)15-21(27)24-17-4-7-19-20(14-17)32-13-1-12-31-19/h2-7,14H,1,8-13,15H2,(H2,23,28)(H,24,27)/p+1