tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxidanylidene-pyridin-4-yl]oxyazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxidanylidene-pyridin-4-yl]oxyazepane-1-carboxylate Openeye Name: tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridyl]oxy]azepane-1-carboxylate CAS Name: 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-1-azepanecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyridin-4-yl]oxyazepane-1-carboxylate Traditional Name: 4-[[2-keto-1-(4-mesylphenyl)-4-pyridyl]oxy]azepane-1-carboxylic acid tert-butyl ester Formula: C23H30N2O6S MolecularWeight: 462.5591

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCC(CC1)OC2=CC(=O)N(C=C2)C3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCC(CC1)OC2=CC(=O)N(C=C2)C3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C23H30N2O6S/c1-23(2,3)31-22(27)24-13-5-6-18(11-14-24)30-19-12-15-25(21(26)16-19)17-7-9-20(10-8-17)32(4,28)29/h7-10,12,15-16,18H,5-6,11,13-14H2,1-4H3