[1-[[1,1-bis(oxidanylidene)thiolan-3-yl]-ethyl-amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [1-[[1,1-bis(oxidanylidene)thiolan-3-yl]-ethyl-amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [2-[(1,1-dioxothiolan-3-yl)-ethyl-amino]-1-methyl-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [1-[(1,1-dioxo-3-thiolanyl)-ethylamino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [2-[(1,1-diketothiolan-3-yl)-ethyl-amino]-2-keto-1-methyl-ethyl] ester Formula: C21H29N3O7S MolecularWeight: 467.53586

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Descriptors Computed from Structure

Canonical SMILES:

CCN(C1CCS(=O)(=O)C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CCN(C1CCS(=O)(=O)C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H29N3O7S/c1-3-23(17-9-12-32(29,30)14-17)20(25)15(2)31-21(26)16-7-8-18(19(13-16)24(27)28)22-10-5-4-6-11-22/h7-8,13,15,17H,3-6,9-12,14H2,1-2H3