[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(1-morpholinocyclohexyl)methylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[[1-(4-morpholinyl)cyclohexyl]methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[(1-morpholinocyclohexyl)methylamino]ethyl] ester Formula: C21H29N3O6S MolecularWeight: 451.53646

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCC2(CCCCC2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCC2(CCCCC2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H29N3O6S/c1-31-18-6-5-16(13-17(18)24(27)28)20(26)30-14-19(25)22-15-21(7-3-2-4-8-21)23-9-11-29-12-10-23/h5-6,13H,2-4,7-12,14-15H2,1H3,(H,22,25)