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

Systemtic Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonyl-prop-2-enenitrile Openeye Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonyl-prop-2-enenitrile CAS Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-methoxyphenyl)sulfonyl-2-propenenitrile IUPAC Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile Traditional Name: (E)-2-(4-methoxyphenyl)sulfonyl-3-(4-piperonylpiperazino)acrylonitrile Formula: C22H23N3O5S MolecularWeight: 441.50012

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)C(=CN2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C#N

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)/C(=C/N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)/C#N

InChI

InChI=1S/C22H23N3O5S/c1-28-18-3-5-19(6-4-18)31(26,27)20(13-23)15-25-10-8-24(9-11-25)14-17-2-7-21-22(12-17)30-16-29-21/h2-7,12,15H,8-11,14,16H2,1H3/b20-15+