[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1-oxidanidylpyridin-1-ium-3-yl)methanone

Systemtic Name: [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1-oxidanidylpyridin-1-ium-3-yl)methanone Openeye Name: (1-oxidopyridin-1-ium-3-yl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone CAS Name: [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1-oxido-3-pyridin-1-iumyl)methanone IUPAC Name: [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone Traditional Name: (1-oxidopyridin-1-ium-3-yl)-(4-tosyl-1,4-diazepan-1-yl)methanone Formula: C18H21N3O4S MolecularWeight: 375.44204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C3=C[N+](=CC=C3)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C3=C[N+](=CC=C3)[O-]

InChI

InChI=1S/C18H21N3O4S/c1-15-5-7-17(8-6-15)26(24,25)21-11-3-9-19(12-13-21)18(22)16-4-2-10-20(23)14-16/h2,4-8,10,14H,3,9,11-13H2,1H3