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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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