ethyl 3-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate

Systemtic Name: ethyl 3-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate Openeye Name: ethyl 3-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzofuran-2-carboxylate CAS Name: 3-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-2-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 3-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate Traditional Name: 3-[(4-piazthiol-4-ylsulfonylpiperazin-1-ium-1-yl)methyl]coumarilic acid ethyl ester Formula: C22H23N4O5S2+ MolecularWeight: 487.57182

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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=CC5=NSN=C54

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2O1)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC5=NSN=C54

InChI

InChI=1S/C22H22N4O5S2/c1-2-30-22(27)21-16(15-6-3-4-8-18(15)31-21)14-25-10-12-26(13-11-25)33(28,29)19-9-5-7-17-20(19)24-32-23-17/h3-9H,2,10-14H2,1H3/p+1