tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxidanylidene-pyrimidin-4-yl]sulfanylpiperidine-1-carboxylate

Systemtic Name: tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxidanylidene-pyrimidin-4-yl]sulfanylpiperidine-1-carboxylate Openeye Name: tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxo-pyrimidin-4-yl]sulfanylpiperidine-1-carboxylate CAS Name: 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyrimidinyl]thio]-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]sulfanylpiperidine-1-carboxylate Traditional Name: 4-[[2-keto-1-(4-mesylphenyl)pyrimidin-4-yl]thio]piperidine-1-carboxylic acid tert-butyl ester Formula: C21H27N3O5S2 MolecularWeight: 465.58618

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCC(CC1)SC2=NC(=O)N(C=C2)C3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CC(C)(C)OC(=O)N1CCC(CC1)SC2=NC(=O)N(C=C2)C3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C21H27N3O5S2/c1-21(2,3)29-20(26)23-12-9-16(10-13-23)30-18-11-14-24(19(25)22-18)15-5-7-17(8-6-15)31(4,27)28/h5-8,11,14,16H,9-10,12-13H2,1-4H3