3-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

Systemtic Name: 3-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate Openeye Name: 3-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate CAS Name: 3-[[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazinyl]sulfonyl]-2-thiophenecarboxylate IUPAC Name: 3-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate Traditional Name: 3-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazino]sulfonyl-2-thenoate Formula: C15H14F3N3O4S2 MolecularWeight: 421.41457

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=[NH+]C=C(C=C2)C(F)(F)F)S(=O)(=O)C3=C(SC=C3)C(=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=[NH+]C=C(C=C2)C(F)(F)F)S(=O)(=O)C3=C(SC=C3)C(=O)[O-]

InChI

InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-1-2-12(19-9-10)20-4-6-21(7-5-20)27(24,25)11-3-8-26-13(11)14(22)23/h1-3,8-9H,4-7H2,(H,22,23)