1-methyl-5-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonyl-pyrrole-2-carboxylate

Systemtic Name: 1-methyl-5-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonyl-pyrrole-2-carboxylate Openeye Name: 1-methyl-5-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonyl-pyrrole-2-carboxylate CAS Name: 1-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazinyl]sulfonyl]-2-pyrrolecarboxylate IUPAC Name: 1-methyl-5-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylpyrrole-2-carboxylate Traditional Name: 1-methyl-5-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazino]sulfonyl-pyrrole-2-carboxylate Formula: C16H17F3N4O4S MolecularWeight: 418.39079

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC=C1S(=O)(=O)N2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F)C(=O)[O-]

Isomeric SMILES

CN1C(=CC=C1S(=O)(=O)N2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F)C(=O)[O-]

InChI

InChI=1S/C16H17F3N4O4S/c1-21-12(15(24)25)3-5-14(21)28(26,27)23-8-6-22(7-9-23)13-4-2-11(10-20-13)16(17,18)19/h2-5,10H,6-9H2,1H3,(H,24,25)