4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile

C16H9FN2O3S — CID 26817955

IUPAC4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c[nH]c3c(F)cccc3c2=O)cc1
InChIInChI=1S/C16H9FN2O3S/c17-13-3-1-2-12-15(13)19-9-14(16(12)20)23(21,22)11-6-4-10(8-18)5-7-11/h1-7,9H,(H,19,20)
InChIKeyXHTLKMHTKJDCGW-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.37
Rot. Bonds2

About 4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile

4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (PubChem CID 26817955) has the molecular formula C16H9FN2O3S and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
PubChem CID26817955
Molecular FormulaC16H9FN2O3S
Molecular Weight328.32 g/mol
Exact Mass328.03
IUPAC Name4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c[nH]c3c(F)cccc3c2=O)cc1
InChIInChI=1S/C16H9FN2O3S/c17-13-3-1-2-12-15(13)19-9-14(16(12)20)23(21,22)11-6-4-10(8-18)5-7-11/h1-7,9H,(H,19,20)
InChIKeyXHTLKMHTKJDCGW-UHFFFAOYSA-N
XLogP2.37
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5,7-Difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methylsulfonyl)benzonitrile
CID 167993670
3-[(4-fluorophenyl)sulfonyl]-6-methylquinolin-4(1H)-one
CID 20868632
6-Ethyl-3-[4-(propan-2-YL)benzenesulfonyl]-1,4-dihydroquinolin-4-one
CID 16009068
7-(diethylamino)-3-((4-ethylphenyl)sulfonyl)-6-fluoro-1-propylquinolin-4(1H)-one
CID 16020663
6-methyl-3-[(4-methylphenyl)sulfonyl]quinolin-4(1H)-one
CID 20868631
3-(Benzenesulfonyl)-1-ethyl-6,7-difluoroquinolin-4-one
CID 16009678
3-(Benzenesulfonyl)-6-fluoro-1-methyl-1,4-dihydroquinolin-4-one
CID 20874608
3-[(4-isopropylphenyl)sulfonyl]-6-methylquinolin-4(1H)-one
CID 20868633
4-Hydroxy-3-phenylsulfonyl-8-fluoroquinoline
CID 22425104
3-(Benzenesulfonyl)-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one
CID 2136760
6,7-difluoro-1-(4-fluorobenzyl)-3-[(4-methylphenyl)sulfonyl]quinolin-4(1H)-one
CID 16009680
3-((4-ethylphenyl)sulfonyl)-6,7-difluoro-1-methylquinolin-4(1H)-one
CID 16009696

Frequently Asked Questions

What is the IUPAC name of 4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The IUPAC name of 4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (CID 26817955) is 4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The canonical SMILES for 4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)c2c[nH]c3c(F)cccc3c2=O)cc1.
What is the InChIKey of 4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The InChIKey is XHTLKMHTKJDCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O3S/c17-13-3-1-2-12-15(13)19-9-14(16(12)20)23(21,22)11-6-4-10(8-18)5-7-11/h1-7,9H,(H,19,20).
What are the key properties of 4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile has a molecular weight of 328.32 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 26817955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).