1-[2-(4-methylphenyl)sulfonylethyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-ium

Systemtic Name: 1-[2-(4-methylphenyl)sulfonylethyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-ium Openeye Name: 1-[2-(p-tolylsulfonyl)ethyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-ium CAS Name: 1-[2-(4-methylphenyl)sulfonylethyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-ium IUPAC Name: 1-[2-(4-methylphenyl)sulfonylethyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-ium Traditional Name: 1-(2-tosylethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-ium Formula: C15H18F3N2O2S+ MolecularWeight: 347.37583

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)CC[NH+]2CCN=C(C=C2)C(F)(F)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC[NH+]2CCN=C(C=C2)C(F)(F)F

InChI

InChI=1S/C15H17F3N2O2S/c1-12-2-4-13(5-3-12)23(21,22)11-10-20-8-6-14(15(16,17)18)19-7-9-20/h2-6,8H,7,9-11H2,1H3/p+1