[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 2-methyl-5-methylsulfonyl-benzoate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 2-methyl-5-methylsulfonyl-benzoate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 2-methyl-5-methylsulfonyl-benzoate CAS Name: 2-methyl-5-methylsulfonylbenzoic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate Traditional Name: 5-mesyl-2-methyl-benzoic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C20H23NO5S2 MolecularWeight: 421.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC(=O)NCCSCC2=CC=CC=C2

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC(=O)NCCSCC2=CC=CC=C2

InChI

InChI=1S/C20H23NO5S2/c1-15-8-9-17(28(2,24)25)12-18(15)20(23)26-13-19(22)21-10-11-27-14-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22)