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

Systemtic Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-N-(4-bromanyl-3-methyl-phenyl)methanesulfonamide Openeye Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-N-(4-bromo-3-methyl-phenyl)methanesulfonamide CAS Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]-N-(4-bromo-3-methylphenyl)methanesulfonamide IUPAC Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-N-(4-bromo-3-methylphenyl)methanesulfonamide Traditional Name: N-(4-bromo-3-methyl-phenyl)-N-[2-keto-2-(4-piperonylpiperazin-4-ium-1-yl)ethyl]methanesulfonamide Formula: C22H27BrN3O5S+ MolecularWeight: 525.43588

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26BrN3O5S/c1-16-11-18(4-5-19(16)23)26(32(2,28)29)14-22(27)25-9-7-24(8-10-25)13-17-3-6-20-21(12-17)31-15-30-20/h3-6,11-12H,7-10,13-15H2,1-2H3/p+1