(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonyl-prop-2-enenitrile

Systemtic Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonyl-prop-2-enenitrile Openeye Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(p-tolylsulfonyl)prop-2-enenitrile CAS Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-methylphenyl)sulfonyl-2-propenenitrile IUPAC Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile Traditional Name: (E)-3-(4-piperonylpiperazino)-2-tosyl-acrylonitrile Formula: C22H23N3O4S MolecularWeight: 425.50072

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C(=CN2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)/C(=C/N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)/C#N

InChI

InChI=1S/C22H23N3O4S/c1-17-2-5-19(6-3-17)30(26,27)20(13-23)15-25-10-8-24(9-11-25)14-18-4-7-21-22(12-18)29-16-28-21/h2-7,12,15H,8-11,14,16H2,1H3/b20-15+