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

Systemtic Name: N-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxo-ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-[2-oxo-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C22H28N3O5S+ MolecularWeight: 446.53982

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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=CC=C4)OC1

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O5S/c26-22(25-11-9-24(10-12-25)17-18-5-2-1-3-6-18)16-23-31(27,28)19-7-8-20-21(15-19)30-14-4-13-29-20/h1-3,5-8,15,23H,4,9-14,16-17H2/p+1