N-[2-oxidanylidene-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Systemtic Name: N-[2-oxidanylidene-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-[2-oxo-2-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-[2-oxo-2-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-[2-keto-2-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C21H27N4O5S+ MolecularWeight: 447.52788

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)NCC(=O)N3CC[NH+](CC3)CC4=CC=NC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)NCC(=O)N3CC[NH+](CC3)CC4=CC=NC=C4)OC1

InChI

InChI=1S/C21H26N4O5S/c26-21(25-10-8-24(9-11-25)16-17-4-6-22-7-5-17)15-23-31(27,28)18-2-3-19-20(14-18)30-13-1-12-29-19/h2-7,14,23H,1,8-13,15-16H2/p+1