methyl 5-nitro-2-[4-(2-phenylsulfanylethyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 5-nitro-2-[4-(2-phenylsulfanylethyl)piperazin-1-yl]benzoate Openeye Name: methyl 5-nitro-2-[4-(2-phenylsulfanylethyl)piperazin-1-yl]benzoate CAS Name: 5-nitro-2-[4-[2-(phenylthio)ethyl]-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 5-nitro-2-[4-(2-phenylsulfanylethyl)piperazin-1-yl]benzoate Traditional Name: 5-nitro-2-[4-[2-(phenylthio)ethyl]piperazino]benzoic acid methyl ester Formula: C20H23N3O4S MolecularWeight: 401.47932

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCN(CC2)CCSC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCN(CC2)CCSC3=CC=CC=C3

InChI

InChI=1S/C20H23N3O4S/c1-27-20(24)18-15-16(23(25)26)7-8-19(18)22-11-9-21(10-12-22)13-14-28-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3