Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation
Andrey R. Galeev, Maksim V. Dmitriev, Alexander S. Novikov and Andrey N. Maslivets
Beilstein J. Org. Chem. 2024, 20, 2208–2216.
https://doi.org/10.3762/bjoc.20.188
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C23H20F3N5O2S2 |
| Molecular Weight | 519.57 g/mol |
| Exact Mass | 519.1011 Da |
| InChI |
InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
|
| InChIKey |
BFSMGDJOXZAERB-UHFFFAOYSA-N
|
| SMILES |
CC(C)(C)C1=NC(=C(C2=NC(=NC=C2)N)S1)C3=CC=CC(=C3F)NS(=O)(=O)C4=C(C=CC=C4F)F
|
| Number of Atoms | 55 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 27 |
| XLogP | 0.5 |
