[2-[(2-methylsulfonylphenyl)amino]-2-oxidanylidene-ethyl] 5-[(3S)-1,2-dithiolan-3-yl]pentanoate

Systemtic Name: [2-[(2-methylsulfonylphenyl)amino]-2-oxidanylidene-ethyl] 5-[(3S)-1,2-dithiolan-3-yl]pentanoate Openeye Name: [2-(2-methylsulfonylanilino)-2-oxo-ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate CAS Name: 5-[(3S)-3-dithiolanyl]pentanoic acid [2-(2-methylsulfonylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methylsulfonylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate Traditional Name: 5-[(3S)-dithiolan-3-yl]valeric acid [2-keto-2-(2-mesylanilino)ethyl] ester Formula: C17H23NO5S3 MolecularWeight: 417.56322

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=CC=C1NC(=O)COC(=O)CCCCC2CCSS2

Isomeric SMILES

CS(=O)(=O)C1=CC=CC=C1NC(=O)COC(=O)CCCC[C@H]2CCSS2

InChI

InChI=1S/C17H23NO5S3/c1-26(21,22)15-8-4-3-7-14(15)18-16(19)12-23-17(20)9-5-2-6-13-10-11-24-25-13/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,19)/t13-/m0/s1