1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile

2.1.2 InChI

InChI=1S/C17H10F2N2O3S/c1-25(23,24)16-3-2-9(8-20)4-11(16)13-7-15(22)17-12(19)5-10(18)6-14(17)21-13/h2-7H,1H3,(H,21,22)

2.1.3 InChI Key

RBUBBZVQPHSZEZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C#N)C2=CC(=O)C3=C(N2)C=C(C=C3F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Fx-909

2. Fx909

3. Fx 909

4. Gtpl12626

5. Ex-a7772

6. Hy-153344

7. 3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-methanesulfonylbenzonitrile

8. 2924573-90-8

2.3 Create Date

2023-04-26

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₀F₂N₂O₃S
Molecular Weight	360.3 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	95.4
Heavy Atom Count	25
Formal Charge	0
Complexity	737
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile