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

C16H9FN2O3S — CID 46507272

IUPAC3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2c[nH]c3c(F)cccc3c2=O)c1
InChIInChI=1S/C16H9FN2O3S/c17-13-6-2-5-12-15(13)19-9-14(16(12)20)23(21,22)11-4-1-3-10(7-11)8-18/h1-7,9H,(H,19,20)
InChIKeyDYMWAVLDCCYCKL-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.37
Rot. Bonds2

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

3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (PubChem CID 46507272) has the molecular formula C16H9FN2O3S and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
PubChem CID46507272
Molecular FormulaC16H9FN2O3S
Molecular Weight328.32 g/mol
Exact Mass328.03
IUPAC Name3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2c[nH]c3c(F)cccc3c2=O)c1
InChIInChI=1S/C16H9FN2O3S/c17-13-6-2-5-12-15(13)19-9-14(16(12)20)23(21,22)11-4-1-3-10(7-11)8-18/h1-7,9H,(H,19,20)
InChIKeyDYMWAVLDCCYCKL-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The IUPAC name of 3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (CID 46507272) is 3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The canonical SMILES for 3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)c2c[nH]c3c(F)cccc3c2=O)c1.
What is the InChIKey of 3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The InChIKey is DYMWAVLDCCYCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O3S/c17-13-6-2-5-12-15(13)19-9-14(16(12)20)23(21,22)11-4-1-3-10(7-11)8-18/h1-7,9H,(H,19,20).
What are the key properties of 3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
3-[(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 3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 46507272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).