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

Systemtic Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(phenylsulfonyl)prop-2-enenitrile Openeye Name: (E)-2-(benzenesulfonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile CAS Name: (E)-2-(benzenesulfonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-propenenitrile IUPAC Name: (E)-2-(benzenesulfonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile Traditional Name: (E)-2-besyl-3-(4-piperonylpiperazino)acrylonitrile Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C=C(C#N)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)/C=C(\C#N)/S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H21N3O4S/c22-13-19(29(25,26)18-4-2-1-3-5-18)15-24-10-8-23(9-11-24)14-17-6-7-20-21(12-17)28-16-27-20/h1-7,12,15H,8-11,14,16H2/b19-15+