N-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide

Systemtic Name: N-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide Openeye Name: N-(p-tolylsulfonyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide CAS Name: N-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepane-1-carboxamide IUPAC Name: N-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide Traditional Name: N-tosyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide Formula: C19H22F3N4O3S+ MolecularWeight: 443.46319

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C19H21F3N4O3S/c1-14-3-6-16(7-4-14)30(28,29)24-18(27)26-10-2-9-25(11-12-26)17-8-5-15(13-23-17)19(20,21)22/h3-8,13H,2,9-12H2,1H3,(H,24,27)/p+1