ethyl 3-[[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate

Systemtic Name: ethyl 3-[[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate Openeye Name: ethyl 3-[[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzofuran-2-carboxylate CAS Name: 3-[[4-(3-nitrophenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-2-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 3-[[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate Traditional Name: 3-[[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]coumarilic acid ethyl ester Formula: C22H24N3O7S+ MolecularWeight: 474.50686

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2O1)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2O1)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O7S/c1-2-31-22(26)21-19(18-8-3-4-9-20(18)32-21)15-23-10-12-24(13-11-23)33(29,30)17-7-5-6-16(14-17)25(27)28/h3-9,14H,2,10-13,15H2,1H3/p+1