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

Systemtic Name: (E)-2-(4-fluorophenyl)sulfonyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-enenitrile Openeye Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-fluorophenyl)sulfonyl-prop-2-enenitrile CAS Name: (E)-2-(4-fluorophenyl)sulfonyl-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-propenenitrile IUPAC Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile Traditional Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-fluorophenyl)sulfonyl-acrylonitrile Formula: C20H21FN3O2S+ MolecularWeight: 386.463043

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)/C=C(\C#N)/S(=O)(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H20FN3O2S/c21-18-6-8-19(9-7-18)27(25,26)20(14-22)16-24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,16H,10-13,15H2/p+1/b20-16+