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

Systemtic Name: (E)-2-(3,4-dimethylphenyl)sulfonyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-enenitrile Openeye Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(3,4-dimethylphenyl)sulfonyl-prop-2-enenitrile CAS Name: (E)-2-(3,4-dimethylphenyl)sulfonyl-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-propenenitrile IUPAC Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(3,4-dimethylphenyl)sulfonylprop-2-enenitrile Traditional Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(3,4-dimethylphenyl)sulfonyl-acrylonitrile Formula: C22H26N3O2S+ MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O2S/c1-18-8-9-21(14-19(18)2)28(26,27)22(15-23)17-25-12-10-24(11-13-25)16-20-6-4-3-5-7-20/h3-9,14,17H,10-13,16H2,1-2H3/p+1/b22-17+