[4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] ester IUPAC Name: [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] ester Formula: C22H24N2O5S2 MolecularWeight: 460.56636

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C2SCCS2)OC(=O)C3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)C2SCCS2)OC(=O)C3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H24N2O5S2/c1-28-20-14-16(22-30-11-12-31-22)6-8-19(20)29-21(25)15-5-7-17(18(13-15)24(26)27)23-9-3-2-4-10-23/h5-8,13-14,22H,2-4,9-12H2,1H3