3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile

C16H8ClFN2O3S — CID 45498332

IUPAC3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(=O)c(S(=O)(=O)c3ccc(F)c(Cl)c3)c[nH]c2c1
InChIInChI=1S/C16H8ClFN2O3S/c17-12-6-10(2-4-13(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)
InChIKeyZEMQFRMLOQZDGN-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.03
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile

3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile (PubChem CID 45498332) has the molecular formula C16H8ClFN2O3S and a molecular weight of 362.77 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile
PubChem CID45498332
Molecular FormulaC16H8ClFN2O3S
Molecular Weight362.77 g/mol
Exact Mass361.99
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(=O)c(S(=O)(=O)c3ccc(F)c(Cl)c3)c[nH]c2c1
InChIInChI=1S/C16H8ClFN2O3S/c17-12-6-10(2-4-13(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)
InChIKeyZEMQFRMLOQZDGN-UHFFFAOYSA-N
XLogP3.03
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile (CID 45498332) is 3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile is N#Cc1ccc2c(=O)c(S(=O)(=O)c3ccc(F)c(Cl)c3)c[nH]c2c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile?
The InChIKey is ZEMQFRMLOQZDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN2O3S/c17-12-6-10(2-4-13(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-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile?
3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile has a molecular weight of 362.77 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-1H-quinoline-7-carbonitrile is sourced from PubChem (CID 45498332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).