[2-oxidanylidene-2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [2-oxidanylidene-2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [2-[4-(benzenesulfonyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-(4-besylpiperazino)-2-keto-ethyl] ester Formula: C21H19N3O7S2 MolecularWeight: 489.52146

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C(=O)COC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-])S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1C(=O)COC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-])S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H19N3O7S2/c25-20(22-8-10-23(11-9-22)33(29,30)17-4-2-1-3-5-17)14-31-21(26)19-13-15-12-16(24(27)28)6-7-18(15)32-19/h1-7,12-13H,8-11,14H2