(E)-2-(4-methylphenyl)sulfonyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-enenitrile

Systemtic Name: (E)-2-(4-methylphenyl)sulfonyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-enenitrile Openeye Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(p-tolylsulfonyl)prop-2-enenitrile CAS Name: (E)-2-(4-methylphenyl)sulfonyl-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-propenenitrile IUPAC Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile Traditional Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-tosyl-acrylonitrile Formula: C21H24N3O2S+ MolecularWeight: 382.49916

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C(=CN2CC[NH+](CC2)CC3=CC=CC=C3)C#N

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O2S/c1-18-7-9-20(10-8-18)27(25,26)21(15-22)17-24-13-11-23(12-14-24)16-19-5-3-2-4-6-19/h2-10,17H,11-14,16H2,1H3/p+1/b21-17+