N-(4-methylphenyl)-3-phenyl-2-(phenylsulfonylmethyl)-1,2,4-thiadiazol-2-ium-5-amine chloride

Systemtic Name: N-(4-methylphenyl)-3-phenyl-2-(phenylsulfonylmethyl)-1,2,4-thiadiazol-2-ium-5-amine chloride Openeye Name: 2-(benzenesulfonylmethyl)-3-phenyl-N-(p-tolyl)-1,2,4-thiadiazol-2-ium-5-amine chloride CAS Name: 2-(benzenesulfonylmethyl)-N-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine chloride IUPAC Name: 2-(benzenesulfonylmethyl)-N-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine chloride Traditional Name: [2-(besylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-yl]-(p-tolyl)amine chloride Formula: C22H20ClN3O2S2 MolecularWeight: 457.9961

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC2=NC(=[N+](S2)CS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]

Isomeric SMILES

CC1=CC=C(C=C1)NC2=NC(=[N+](S2)CS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]

InChI

InChI=1S/C22H19N3O2S2.ClH/c1-17-12-14-19(15-13-17)23-22-24-21(18-8-4-2-5-9-18)25(28-22)16-29(26,27)20-10-6-3-7-11-20;/h2-15H,16H2,1H3;1H