N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-N-(4-methylphenyl)methanesulfonamide

Systemtic Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-N-(4-methylphenyl)methanesulfonamide Openeye Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-N-(p-tolyl)methanesulfonamide CAS Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide IUPAC Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide Traditional Name: N-[2-keto-2-(4-piperonylpiperazin-4-ium-1-yl)ethyl]-N-(p-tolyl)methanesulfonamide Formula: C22H28N3O5S+ MolecularWeight: 446.53982

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)N(CC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C

InChI

InChI=1S/C22H27N3O5S/c1-17-3-6-19(7-4-17)25(31(2,27)28)15-22(26)24-11-9-23(10-12-24)14-18-5-8-20-21(13-18)30-16-29-20/h3-8,13H,9-12,14-16H2,1-2H3/p+1