methyl 5-[(4-chlorophenyl)sulfonyl-pyridin-1-ium-4-ylcarbonyl-amino]-2-methyl-1-benzofuran-3-carboxylate ethanoate

Systemtic Name: methyl 5-[(4-chlorophenyl)sulfonyl-pyridin-1-ium-4-ylcarbonyl-amino]-2-methyl-1-benzofuran-3-carboxylate ethanoate Openeye Name: methyl 5-[(4-chlorophenyl)sulfonyl-(pyridin-1-ium-4-carbonyl)amino]-2-methyl-benzofuran-3-carboxylate acetate CAS Name: 5-[(4-chlorophenyl)sulfonyl-[oxo(4-pyridin-1-iumyl)methyl]amino]-2-methyl-3-benzofurancarboxylic acid methyl ester acetate IUPAC Name: methyl 5-[(4-chlorophenyl)sulfonyl-(pyridin-1-ium-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate acetate Traditional Name: 5-[(4-chlorophenyl)sulfonyl-(pyridin-1-ium-4-carbonyl)amino]-2-methyl-benzofuran-3-carboxylic acid methyl ester acetate Formula: C25H21ClN2O8S MolecularWeight: 544.96084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(O1)C=CC(=C2)N(C(=O)C3=CC=[NH+]C=C3)S(=O)(=O)C4=CC=C(C=C4)Cl)C(=O)OC.CC(=O)[O-]

Isomeric SMILES

CC1=C(C2=C(O1)C=CC(=C2)N(C(=O)C3=CC=[NH+]C=C3)S(=O)(=O)C4=CC=C(C=C4)Cl)C(=O)OC.CC(=O)[O-]

InChI

InChI=1S/C23H17ClN2O6S.C2H4O2/c1-14-21(23(28)31-2)19-13-17(5-8-20(19)32-14)26(22(27)15-9-11-25-12-10-15)33(29,30)18-6-3-16(24)4-7-18;1-2(3)4/h3-13H,1-2H3;1H3,(H,3,4)