2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)ethanamide

Systemtic Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)ethanamide Openeye Name: N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide IUPAC Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide Traditional Name: N-(2-keto-1,3-dihydrobenzimidazol-5-yl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C21H26N5O4S+ MolecularWeight: 444.52724

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC3=CC4=C(C=C3)NC(=O)N4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC3=CC4=C(C=C3)NC(=O)N4

InChI

InChI=1S/C21H25N5O4S/c1-15-3-6-17(7-4-15)31(29,30)26-10-2-9-25(11-12-26)14-20(27)22-16-5-8-18-19(13-16)24-21(28)23-18/h3-8,13H,2,9-12,14H2,1H3,(H,22,27)(H2,23,24,28)/p+1