N1'-(cyanomethyl)-5-ethyl-6-methylsulfonyl-6-nitro-cyclohexa-2,4-diene-1,1-dicarboxamide

Systemtic Name: N1'-(cyanomethyl)-5-ethyl-6-methylsulfonyl-6-nitro-cyclohexa-2,4-diene-1,1-dicarboxamide Openeye Name: N1'-(cyanomethyl)-5-ethyl-6-methylsulfonyl-6-nitro-cyclohexa-2,4-diene-1,1-dicarboxamide CAS Name: N1'-(cyanomethyl)-5-ethyl-6-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1,1-dicarboxamide IUPAC Name: 1-N'-(cyanomethyl)-5-ethyl-6-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1,1-dicarboxamide Traditional Name: N'-(cyanomethyl)-5-ethyl-6-mesyl-6-nitro-cyclohexa-2,4-diene-1,1-dicarboxamide Formula: C13H16N4O6S MolecularWeight: 356.35434

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(C1([N+](=O)[O-])S(=O)(=O)C)(C(=O)N)C(=O)NCC#N

Isomeric SMILES

CCC1=CC=CC(C1([N+](=O)[O-])S(=O)(=O)C)(C(=O)N)C(=O)NCC#N

InChI

InChI=1S/C13H16N4O6S/c1-3-9-5-4-6-12(10(15)18,11(19)16-8-7-14)13(9,17(20)21)24(2,22)23/h4-6H,3,8H2,1-2H3,(H2,15,18)(H,16,19)