[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-methyl-5-methylsulfonyl-benzoate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-methyl-5-methylsulfonyl-benzoate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 2-methyl-5-methylsulfonyl-benzoate CAS Name: 2-methyl-5-methylsulfonylbenzoic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate Traditional Name: 5-mesyl-2-methyl-benzoic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C18H25NO5S MolecularWeight: 367.4598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC(C)C(=O)N2CCCCCC2

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC(C)C(=O)N2CCCCCC2

InChI

InChI=1S/C18H25NO5S/c1-13-8-9-15(25(3,22)23)12-16(13)18(21)24-14(2)17(20)19-10-6-4-5-7-11-19/h8-9,12,14H,4-7,10-11H2,1-3H3