3-[[4-[2,5-bis(fluoranyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 3-[[4-[2,5-bis(fluoranyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 3-[[4-(2,5-difluorophenyl)sulfonyl-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile Formula: C18H18F2N3O2S+ MolecularWeight: 378.416226

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17F2N3O2S/c19-16-4-5-17(20)18(11-16)26(24,25)23-8-6-22(7-9-23)13-15-3-1-2-14(10-15)12-21/h1-5,10-11H,6-9,13H2/p+1