3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile

C16H9FN2O3S — CID 46507198

IUPAC3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2c[nH]c3ccc(F)cc3c2=O)c1
InChIInChI=1S/C16H9FN2O3S/c17-11-4-5-14-13(7-11)16(20)15(9-19-14)23(21,22)12-3-1-2-10(6-12)8-18/h1-7,9H,(H,19,20)
InChIKeyNHRMYPYNFUNIGR-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.37
Rot. Bonds2

About 3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile

3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (PubChem CID 46507198) has the molecular formula C16H9FN2O3S and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
PubChem CID46507198
Molecular FormulaC16H9FN2O3S
Molecular Weight328.32 g/mol
Exact Mass328.03
IUPAC Name3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2c[nH]c3ccc(F)cc3c2=O)c1
InChIInChI=1S/C16H9FN2O3S/c17-11-4-5-14-13(7-11)16(20)15(9-19-14)23(21,22)12-3-1-2-10(6-12)8-18/h1-7,9H,(H,19,20)
InChIKeyNHRMYPYNFUNIGR-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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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The IUPAC name of 3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (CID 46507198) is 3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The canonical SMILES for 3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)c2c[nH]c3ccc(F)cc3c2=O)c1.
What is the InChIKey of 3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The InChIKey is NHRMYPYNFUNIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O3S/c17-11-4-5-14-13(7-11)16(20)15(9-19-14)23(21,22)12-3-1-2-10(6-12)8-18/h1-7,9H,(H,19,20).
What are the key properties of 3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
3-[(6-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 3-[(6-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 46507198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).