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

C20H16F2N2O3S — CID 169299387

IUPAC3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile
SMILESCC(C)CS(=O)(=O)c1ccc(C#N)cc1-c1cc(=O)c2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C20H16F2N2O3S/c1-11(2)10-28(26,27)19-4-3-12(9-23)5-14(19)16-8-18(25)20-15(22)6-13(21)7-17(20)24-16/h3-8,11H,10H2,1-2H3,(H,24,25)
InChIKeySEPCQVFZEZEUKV-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.77
Rot. Bonds4

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

3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile (PubChem CID 169299387) has the molecular formula C20H16F2N2O3S and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile.

Molecular Properties

Compound Name3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile
PubChem CID169299387
Molecular FormulaC20H16F2N2O3S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile
SMILESCC(C)CS(=O)(=O)c1ccc(C#N)cc1-c1cc(=O)c2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C20H16F2N2O3S/c1-11(2)10-28(26,27)19-4-3-12(9-23)5-14(19)16-8-18(25)20-15(22)6-13(21)7-17(20)24-16/h3-8,11H,10H2,1-2H3,(H,24,25)
InChIKeySEPCQVFZEZEUKV-UHFFFAOYSA-N
XLogP3.77
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile
CID 169299375
4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916772
4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916746
5-chloro-4-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)pyridine-2-carbonitrile
CID 167456031
4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 164916750
2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile
CID 169256867
3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile
CID 169299363
4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 164916728
4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile
CID 164916800
4-chloro-3-(5,7-difluoro-6-morpholin-4-yl-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916884
5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide
CID 164916805
5-fluoro-2-(2-methylpropylsulfonyl)aniline
CID 81185051

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile?
The IUPAC name of 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile (CID 169299387) is 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile.
What is the SMILES notation for 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile?
The canonical SMILES for 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile is CC(C)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-(2-methylpropylsulfonyl)benzonitrile?
The InChIKey is SEPCQVFZEZEUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S/c1-11(2)10-28(26,27)19-4-3-12(9-23)5-14(19)16-8-18(25)20-15(22)6-13(21)7-17(20)24-16/h3-8,11H,10H2,1-2H3,(H,24,25).
What are the key properties of 3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile?
3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile has a molecular weight of 402.42 g/mol, XLogP of 3.77, 4 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-(2-methylpropylsulfonyl)benzonitrile is sourced from PubChem (CID 169299387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).