benzenesulfonic acid; 6-(8-ethylquinolin-7-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

Systemtic Name: benzenesulfonic acid; 6-(8-ethylquinolin-7-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine Openeye Name: benzenesulfonic acid; 6-(8-ethyl-7-quinolyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine CAS Name: benzenesulfonic acid; 6-(8-ethyl-7-quinolinyl)-N-[4-(trifluoromethyl)phenyl]-4-pyrimidinamine IUPAC Name: benzenesulfonic acid; 6-(8-ethylquinolin-7-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine Traditional Name: besylic acid; [6-(8-ethyl-7-quinolyl)pyrimidin-4-yl]-[4-(trifluoromethyl)phenyl]amine Formula: C28H23F3N4O3S MolecularWeight: 552.56743

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC2=C1N=CC=C2)C3=CC(=NC=N3)NC4=CC=C(C=C4)C(F)(F)F.C1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCC1=C(C=CC2=C1N=CC=C2)C3=CC(=NC=N3)NC4=CC=C(C=C4)C(F)(F)F.C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C22H17F3N4.C6H6O3S/c1-2-17-18(10-5-14-4-3-11-26-21(14)17)19-12-20(28-13-27-19)29-16-8-6-15(7-9-16)22(23,24)25;7-10(8,9)6-4-2-1-3-5-6/h3-13H,2H2,1H3,(H,27,28,29);1-5H,(H,7,8,9)