N-(4-methylphenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide

Systemtic Name: N-(4-methylphenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Openeye Name: 4-(3-nitropyridin-1-ium-2-yl)-N-(p-tolylsulfonyl)-1,4-diazepane-1-carboxamide CAS Name: N-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridin-1-iumyl)-1,4-diazepane-1-carboxamide IUPAC Name: N-(4-methylphenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Traditional Name: 4-(3-nitropyridin-1-ium-2-yl)-N-tosyl-1,4-diazepane-1-carboxamide Formula: C18H22N5O5S+ MolecularWeight: 420.46278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N2CCCN(CC2)C3=C(C=CC=[NH+]3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N2CCCN(CC2)C3=C(C=CC=[NH+]3)[N+](=O)[O-]

InChI

InChI=1S/C18H21N5O5S/c1-14-5-7-15(8-6-14)29(27,28)20-18(24)22-11-3-10-21(12-13-22)17-16(23(25)26)4-2-9-19-17/h2,4-9H,3,10-13H2,1H3,(H,20,24)/p+1