methyl 1,1-bis(methylcarbamoyl)-3-(4-methylphenyl)sulfonyl-indol-1-ium-4-carboxylate

Systemtic Name: methyl 1,1-bis(methylcarbamoyl)-3-(4-methylphenyl)sulfonyl-indol-1-ium-4-carboxylate Openeye Name: methyl 1,1-bis(methylcarbamoyl)-3-(p-tolylsulfonyl)indol-1-ium-4-carboxylate CAS Name: 1,1-bis(methylcarbamoyl)-3-(4-methylphenyl)sulfonyl-4-indol-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1,1-bis(methylcarbamoyl)-3-(4-methylphenyl)sulfonylindol-1-ium-4-carboxylate Traditional Name: 1,1-bis(methylcarbamoyl)-3-tosyl-indol-1-ium-4-carboxylic acid methyl ester Formula: C21H22N3O6S+ MolecularWeight: 444.48088

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C2=C[N+](C3=CC=CC(=C32)C(=O)OC)(C(=O)NC)C(=O)NC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=C[N+](C3=CC=CC(=C32)C(=O)OC)(C(=O)NC)C(=O)NC

InChI

InChI=1S/C21H21N3O6S/c1-13-8-10-14(11-9-13)31(28,29)17-12-24(20(26)22-2,21(27)23-3)16-7-5-6-15(18(16)17)19(25)30-4/h5-12H,1-4H3,(H-,22,23,26,27)/p+1