3-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 3-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 3-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]sulfonylbenzonitrile CAS Name: 3-[[4-[2-(trifluoromethyl)-4-quinolin-1-iumyl]-1-piperazinyl]sulfonyl]benzonitrile IUPAC Name: 3-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]sulfonylbenzonitrile Traditional Name: 3-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazino]sulfonylbenzonitrile Formula: C21H18F3N4O2S+ MolecularWeight: 447.45343

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC(=[NH+]C3=CC=CC=C32)C(F)(F)F)S(=O)(=O)C4=CC=CC(=C4)C#N

Isomeric SMILES

C1CN(CCN1C2=CC(=[NH+]C3=CC=CC=C32)C(F)(F)F)S(=O)(=O)C4=CC=CC(=C4)C#N

InChI

InChI=1S/C21H17F3N4O2S/c22-21(23,24)20-13-19(17-6-1-2-7-18(17)26-20)27-8-10-28(11-9-27)31(29,30)16-5-3-4-15(12-16)14-25/h1-7,12-13H,8-11H2/p+1