1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane

Systemtic Name: 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane Openeye Name: 1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane CAS Name: 1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepane IUPAC Name: 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane Traditional Name: 1-coumaran-5-ylsulfonyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane Formula: C19H21F3N3O3S+ MolecularWeight: 428.44855

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)OCC3)C4=[NH+]C=C(C=C4)C(F)(F)F

Isomeric SMILES

C1CN(CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)OCC3)C4=[NH+]C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C19H20F3N3O3S/c20-19(21,22)15-2-5-18(23-13-15)24-7-1-8-25(10-9-24)29(26,27)16-3-4-17-14(12-16)6-11-28-17/h2-5,12-13H,1,6-11H2/p+1