[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-methylsulfonylbenzoate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-methylsulfonylbenzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 4-methylsulfonylbenzoate CAS Name: 4-methylsulfonylbenzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate Traditional Name: 4-mesylbenzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H27NO5S MolecularWeight: 405.50778

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27NO5S/c1-13(27-20(24)17-3-5-18(6-4-17)28(2,25)26)19(23)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,13-16H,7-12H2,1-2H3,(H,22,23)/t13-,14?,15?,16?,21?/m1/s1