[2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-phenylsulfanyl-benzoate

Systemtic Name: [2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-phenylsulfanyl-benzoate Openeye Name: [2-[(1-cyanocyclohexyl)amino]-2-oxo-ethyl] 5-nitro-2-phenylsulfanyl-benzoate CAS Name: 5-nitro-2-(phenylthio)benzoic acid [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate Traditional Name: 5-nitro-2-(phenylthio)benzoic acid [2-[(1-cyanocyclohexyl)amino]-2-keto-ethyl] ester Formula: C22H21N3O5S MolecularWeight: 439.48424

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C#N)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])SC3=CC=CC=C3

Isomeric SMILES

C1CCC(CC1)(C#N)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])SC3=CC=CC=C3

InChI

InChI=1S/C22H21N3O5S/c23-15-22(11-5-2-6-12-22)24-20(26)14-30-21(27)18-13-16(25(28)29)9-10-19(18)31-17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,24,26)