2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile

C16H8F2N2O3S — CID 46507233

IUPAC2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c[nH]c3cc(F)ccc3c2=O)cc1F
InChIInChI=1S/C16H8F2N2O3S/c17-10-2-4-12-14(5-10)20-8-15(16(12)21)24(22,23)11-3-1-9(7-19)13(18)6-11/h1-6,8H,(H,20,21)
InChIKeyUYUWKLPTXAYTRN-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.51
Rot. Bonds2

About 2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile

2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (PubChem CID 46507233) has the molecular formula C16H8F2N2O3S and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
PubChem CID46507233
Molecular FormulaC16H8F2N2O3S
Molecular Weight346.31 g/mol
Exact Mass346.02
IUPAC Name2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c[nH]c3cc(F)ccc3c2=O)cc1F
InChIInChI=1S/C16H8F2N2O3S/c17-10-2-4-12-14(5-10)20-8-15(16(12)21)24(22,23)11-3-1-9(7-19)13(18)6-11/h1-6,8H,(H,20,21)
InChIKeyUYUWKLPTXAYTRN-UHFFFAOYSA-N
XLogP2.51
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (CID 46507233) is 2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)c2c[nH]c3cc(F)ccc3c2=O)cc1F.
What is the InChIKey of 2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The InChIKey is UYUWKLPTXAYTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N2O3S/c17-10-2-4-12-14(5-10)20-8-15(16(12)21)24(22,23)11-3-1-9(7-19)13(18)6-11/h1-6,8H,(H,20,21).
What are the key properties of 2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile has a molecular weight of 346.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(7-fluoro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 46507233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).