1-adamantyl 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxidanylidene-pyridazine-1-carboxylate

Systemtic Name: 1-adamantyl 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxidanylidene-pyridazine-1-carboxylate Openeye Name: 1-adamantyl 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxo-pyridazine-1-carboxylate CAS Name: 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxo-1-pyridazinecarboxylic acid 1-adamantyl ester IUPAC Name: 1-adamantyl 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazine-1-carboxylate Traditional Name: 5-(4-fluorophenyl)-6-keto-4-(4-mesylphenyl)pyridazine-1-carboxylic acid 1-adamantyl ester Formula: C28H27FN2O5S MolecularWeight: 522.587783

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)N(N=C2)C(=O)OC34CC5CC(C3)CC(C5)C4)C6=CC=C(C=C6)F

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)N(N=C2)C(=O)OC34CC5CC(C3)CC(C5)C4)C6=CC=C(C=C6)F

InChI

InChI=1S/C28H27FN2O5S/c1-37(34,35)23-8-4-20(5-9-23)24-16-30-31(26(32)25(24)21-2-6-22(29)7-3-21)27(33)36-28-13-17-10-18(14-28)12-19(11-17)15-28/h2-9,16-19H,10-15H2,1H3