ethyl 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: ethyl 4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 4-[[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-(4-piazthiol-4-ylsulfonylpiperazin-1-ium-1-yl)acetyl]amino]benzoic acid ethyl ester Formula: C21H24N5O5S2+ MolecularWeight: 490.57576

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC4=NSN=C43

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC4=NSN=C43

InChI

InChI=1S/C21H23N5O5S2/c1-2-31-21(28)15-6-8-16(9-7-15)22-19(27)14-25-10-12-26(13-11-25)33(29,30)18-5-3-4-17-20(18)24-32-23-17/h3-9H,2,10-14H2,1H3,(H,22,27)/p+1