1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone

Systemtic Name: 1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone Openeye Name: 2-(4-nitrophenyl)sulfanyl-1-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]ethanone CAS Name: 1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-[(4-nitrophenyl)thio]ethanone IUPAC Name: 1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-nitrophenyl)sulfanylethanone Traditional Name: 2-[(4-nitrophenyl)thio]-1-(4-tosyl-1,4-diazepan-1-yl)ethanone Formula: C20H23N3O5S2 MolecularWeight: 449.54372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O5S2/c1-16-3-9-19(10-4-16)30(27,28)22-12-2-11-21(13-14-22)20(24)15-29-18-7-5-17(6-8-18)23(25)26/h3-10H,2,11-15H2,1H3