ethyl 2,4-dimethyl-5-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanoyl]-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 2,4-dimethyl-5-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanoyl]-1H-pyrrole-3-carboxylate Openeye Name: ethyl 2,4-dimethyl-5-[2-[4-(p-tolylsulfonyl)piperazin-1-ium-1-yl]acetyl]-1H-pyrrole-3-carboxylate CAS Name: 2,4-dimethyl-5-[2-[4-(4-methylphenyl)sulfonyl-1-piperazin-1-iumyl]-1-oxoethyl]-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2,4-dimethyl-5-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-1H-pyrrole-3-carboxylate Traditional Name: 2,4-dimethyl-5-[2-(4-tosylpiperazin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C22H30N3O5S+ MolecularWeight: 448.5557

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)C

InChI

InChI=1S/C22H29N3O5S/c1-5-30-22(27)20-16(3)21(23-17(20)4)19(26)14-24-10-12-25(13-11-24)31(28,29)18-8-6-15(2)7-9-18/h6-9,23H,5,10-14H2,1-4H3/p+1