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

C17H10F2N2O3S — CID 167993670

IUPAC3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C#N)cc1-c1cc(=O)c2c(F)cc(F)cc2[nH]1
InChIInChI=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)
InChIKeyRBUBBZVQPHSZEZ-UHFFFAOYSA-N
MW360.34 g/mol
LogP2.75
Rot. Bonds2

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

3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile (PubChem CID 167993670) has the molecular formula C17H10F2N2O3S and a molecular weight of 360.34 g/mol. Its IUPAC name is 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile
PubChem CID167993670
Molecular FormulaC17H10F2N2O3S
Molecular Weight360.34 g/mol
Exact Mass360.04
IUPAC Name3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C#N)cc1-c1cc(=O)c2c(F)cc(F)cc2[nH]1
InChIInChI=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)
InChIKeyRBUBBZVQPHSZEZ-UHFFFAOYSA-N
XLogP2.75
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile?
The IUPAC name of 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile (CID 167993670) is 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile.
What is the SMILES notation for 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile?
The canonical SMILES for 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(C#N)cc1-c1cc(=O)c2c(F)cc(F)cc2[nH]1.
What is the InChIKey of 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile?
The InChIKey is RBUBBZVQPHSZEZ-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile?
3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile has a molecular weight of 360.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfonylbenzonitrile is sourced from PubChem (CID 167993670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).