[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 3-(methylsulfonylmethyl)benzoate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 3-(methylsulfonylmethyl)benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 3-(methylsulfonylmethyl)benzoate CAS Name: 3-(methylsulfonylmethyl)benzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate Traditional Name: 3-(mesylmethyl)benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C22H29NO5S MolecularWeight: 419.53436

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=CC=C4)CS(=O)(=O)C

Isomeric SMILES

C[C@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=CC=C4)CS(=O)(=O)C

InChI

InChI=1S/C22H29NO5S/c1-14(28-21(25)19-5-3-4-15(9-19)13-29(2,26)27)20(24)23-22-10-16-6-17(11-22)8-18(7-16)12-22/h3-5,9,14,16-18H,6-8,10-13H2,1-2H3,(H,23,24)/t14-,16?,17?,18?,22?/m1/s1