[2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 2-methyl-5-methylsulfonyl-benzoate

Systemtic Name: [2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 2-methyl-5-methylsulfonyl-benzoate Openeye Name: [2-(1-adamantylcarbamoylamino)-2-oxo-ethyl] 2-methyl-5-methylsulfonyl-benzoate CAS Name: 2-methyl-5-methylsulfonylbenzoic acid [2-[[(1-adamantylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate Traditional Name: 5-mesyl-2-methyl-benzoic acid [2-(1-adamantylcarbamoylamino)-2-keto-ethyl] ester Formula: C22H28N2O6S MolecularWeight: 448.53252

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC(=O)NC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC(=O)NC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H28N2O6S/c1-13-3-4-17(31(2,28)29)8-18(13)20(26)30-12-19(25)23-21(27)24-22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,14-16H,5-7,9-12H2,1-2H3,(H2,23,24,25,27)