3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile

C16H8F2N2O3S — CID 45498331

IUPAC3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(=O)c(S(=O)(=O)c3ccc(F)c(F)c3)c[nH]c2c1
InChIInChI=1S/C16H8F2N2O3S/c17-12-4-2-10(6-13(12)18)24(22,23)15-8-20-14-5-9(7-19)1-3-11(14)16(15)21/h1-6,8H,(H,20,21)
InChIKeySTHYHZDIWWDETK-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.51
Rot. Bonds2

About 3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile

3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile (PubChem CID 45498331) has the molecular formula C16H8F2N2O3S and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile
PubChem CID45498331
Molecular FormulaC16H8F2N2O3S
Molecular Weight346.31 g/mol
Exact Mass346.02
IUPAC Name3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(=O)c(S(=O)(=O)c3ccc(F)c(F)c3)c[nH]c2c1
InChIInChI=1S/C16H8F2N2O3S/c17-12-4-2-10(6-13(12)18)24(22,23)15-8-20-14-5-9(7-19)1-3-11(14)16(15)21/h1-6,8H,(H,20,21)
InChIKeySTHYHZDIWWDETK-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

Analyze 3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile 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-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile?
The IUPAC name of 3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile (CID 45498331) is 3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile is N#Cc1ccc2c(=O)c(S(=O)(=O)c3ccc(F)c(F)c3)c[nH]c2c1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile?
The InChIKey is STHYHZDIWWDETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N2O3S/c17-12-4-2-10(6-13(12)18)24(22,23)15-8-20-14-5-9(7-19)1-3-11(14)16(15)21/h1-6,8H,(H,20,21).
What are the key properties of 3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile?
3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile 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 3-(3,4-difluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile is sourced from PubChem (CID 45498331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).