tert-butyl 4-(3-bromanyl-4-chloranyl-5-pyridin-2-ylsulfanylcarbonyl-phenyl)piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-(3-bromanyl-4-chloranyl-5-pyridin-2-ylsulfanylcarbonyl-phenyl)piperazine-1-carboxylate Openeye Name: tert-butyl 4-[3-bromo-4-chloro-5-(2-pyridylsulfanylcarbonyl)phenyl]piperazine-1-carboxylate CAS Name: 4-[3-bromo-4-chloro-5-[oxo-(2-pyridinylthio)methyl]phenyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(3-bromo-4-chloro-5-pyridin-2-ylsulfanylcarbonylphenyl)piperazine-1-carboxylate Traditional Name: 4-[3-bromo-4-chloro-5-(2-pyridylthio)carbonyl-phenyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H23BrClN3O3S MolecularWeight: 512.84762

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=C(C(=C2)C(=O)SC3=CC=CC=N3)Cl)Br

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=C(C(=C2)C(=O)SC3=CC=CC=N3)Cl)Br

InChI

InChI=1S/C21H23BrClN3O3S/c1-21(2,3)29-20(28)26-10-8-25(9-11-26)14-12-15(18(23)16(22)13-14)19(27)30-17-6-4-5-7-24-17/h4-7,12-13H,8-11H2,1-3H3