[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1R)-2-[(1-cyanocyclohexyl)amino]-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1R)-2-[(1-cyanocyclohexyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C18H21N3O5S MolecularWeight: 391.44144

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1(CCCCC1)C#N)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC1(CCCCC1)C#N)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C18H21N3O5S/c1-12(16(22)20-18(11-19)8-4-3-5-9-18)26-17(23)13-6-7-15(27-2)14(10-13)21(24)25/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,20,22)/t12-/m1/s1