1-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(phenylsulfonyl)piperazin-1-ium

Systemtic Name: 1-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(phenylsulfonyl)piperazin-1-ium Openeye Name: 1-(benzenesulfonyl)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-4-ium CAS Name: 1-(benzenesulfonyl)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-4-ium IUPAC Name: 1-(benzenesulfonyl)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-4-ium Traditional Name: 1-besyl-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-4-ium Formula: C20H24ClN2O4S+ MolecularWeight: 423.93356

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23ClN2O4S/c21-18-13-16(14-19-20(18)27-12-4-11-26-19)15-22-7-9-23(10-8-22)28(24,25)17-5-2-1-3-6-17/h1-3,5-6,13-14H,4,7-12,15H2/p+1