[(2R,3S)-1-[(4-methoxyphenyl)amino]-2-methyl-1-oxidanylidene-hex-4-yn-3-yl] benzenesulfonate

Systemtic Name: [(2R,3S)-1-[(4-methoxyphenyl)amino]-2-methyl-1-oxidanylidene-hex-4-yn-3-yl] benzenesulfonate Openeye Name: [(1S)-1-[(1R)-2-(4-methoxyanilino)-1-methyl-2-oxo-ethyl]but-2-ynyl] benzenesulfonate CAS Name: benzenesulfonic acid [(2R,3S)-1-(4-methoxyanilino)-2-methyl-1-oxohex-4-yn-3-yl] ester IUPAC Name: [(2R,3S)-1-(4-methoxyanilino)-2-methyl-1-oxohex-4-yn-3-yl] benzenesulfonate Traditional Name: benzenesulfonic acid [(1S)-1-[(1R)-2-keto-1-methyl-2-(p-anisidino)ethyl]but-2-ynyl] ester Formula: C20H21NO5S MolecularWeight: 387.44944

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Descriptors Computed from Structure

Canonical SMILES:

CC#CC(C(C)C(=O)NC1=CC=C(C=C1)OC)OS(=O)(=O)C2=CC=CC=C2

Isomeric SMILES

CC#C[C@H]([C@@H](C)C(=O)NC1=CC=C(C=C1)OC)OS(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C20H21NO5S/c1-4-8-19(26-27(23,24)18-9-6-5-7-10-18)15(2)20(22)21-16-11-13-17(25-3)14-12-16/h5-7,9-15,19H,1-3H3,(H,21,22)/t15-,19-/m1/s1