ethyl 4-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[2-keto-2-(piazthiol-4-ylamino)ethyl]piperazin-4-ium-1-yl]sulfonylbenzoic 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)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC3=CC=CC4=NSN=C43

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC3=CC=CC4=NSN=C43

InChI

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