[2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-[[2-(dimethylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-mesyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-[[2-(dimethylamino)-2-keto-ethyl]amino]-2-keto-ethyl] ester Formula: C17H23N3O6S MolecularWeight: 397.44602

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)CNC(=O)COC(=O)C1CC2=CC=CC=C2CN1S(=O)(=O)C

Isomeric SMILES

CN(C)C(=O)CNC(=O)COC(=O)[C@@H]1CC2=CC=CC=C2CN1S(=O)(=O)C

InChI

InChI=1S/C17H23N3O6S/c1-19(2)16(22)9-18-15(21)11-26-17(23)14-8-12-6-4-5-7-13(12)10-20(14)27(3,24)25/h4-7,14H,8-11H2,1-3H3,(H,18,21)/t14-/m0/s1