4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-oxidanidyl-piperazin-4-ium-1-yl]benzenesulfonamide

Systemtic Name: 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-oxidanidyl-piperazin-4-ium-1-yl]benzenesulfonamide Openeye Name: 4-[4-(2-isochroman-1-ylethyl)-4-oxido-piperazin-4-ium-1-yl]benzenesulfonamide CAS Name: 4-[4-[2-(3,4-dihydro-1H-2-benzopyran-1-yl)ethyl]-4-oxido-1-piperazin-4-iumyl]benzenesulfonamide IUPAC Name: 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-oxidopiperazin-4-ium-1-yl]benzenesulfonamide Traditional Name: 4-[4-(2-isochroman-1-ylethyl)-4-oxido-piperazin-4-ium-1-yl]benzenesulfonamide Formula: C21H27N3O4S MolecularWeight: 417.52178

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Descriptors Computed from Structure

Canonical SMILES:

C1COC(C2=CC=CC=C21)CC[N+]3(CCN(CC3)C4=CC=C(C=C4)S(=O)(=O)N)[O-]

Isomeric SMILES

C1COC(C2=CC=CC=C21)CC[N+]3(CCN(CC3)C4=CC=C(C=C4)S(=O)(=O)N)[O-]

InChI

InChI=1S/C21H27N3O4S/c22-29(26,27)19-7-5-18(6-8-19)23-11-14-24(25,15-12-23)13-9-21-20-4-2-1-3-17(20)10-16-28-21/h1-8,21H,9-16H2,(H2,22,26,27)