5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole

Systemtic Name: 5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole Openeye Name: 3-phenyl-5-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazole CAS Name: 5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole IUPAC Name: 5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole Traditional Name: 3-phenyl-5-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazole Formula: C21H25N4O3S+ MolecularWeight: 413.5132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=NC(=NO3)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=NC(=NO3)C4=CC=CC=C4

InChI

InChI=1S/C21H24N4O3S/c1-17-8-10-19(11-9-17)29(26,27)25-13-5-12-24(14-15-25)16-20-22-21(23-28-20)18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3/p+1