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

C16H9ClN2O3S — CID 46507225

IUPAC4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C16H9ClN2O3S/c17-11-3-6-14-13(7-11)16(20)15(9-19-14)23(21,22)12-4-1-10(8-18)2-5-12/h1-7,9H,(H,19,20)
InChIKeyPFFAYHTUOHRMAA-UHFFFAOYSA-N
MW344.78 g/mol
LogP2.89
Rot. Bonds2

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

4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (PubChem CID 46507225) has the molecular formula C16H9ClN2O3S and a molecular weight of 344.78 g/mol. Its IUPAC name is 4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
PubChem CID46507225
Molecular FormulaC16H9ClN2O3S
Molecular Weight344.78 g/mol
Exact Mass344.00
IUPAC Name4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C16H9ClN2O3S/c17-11-3-6-14-13(7-11)16(20)15(9-19-14)23(21,22)12-4-1-10(8-18)2-5-12/h1-7,9H,(H,19,20)
InChIKeyPFFAYHTUOHRMAA-UHFFFAOYSA-N
XLogP2.89
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The IUPAC name of 4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile (CID 46507225) is 4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The canonical SMILES for 4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
The InChIKey is PFFAYHTUOHRMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O3S/c17-11-3-6-14-13(7-11)16(20)15(9-19-14)23(21,22)12-4-1-10(8-18)2-5-12/h1-7,9H,(H,19,20).
What are the key properties of 4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile?
4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile has a molecular weight of 344.78 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-4-oxo-1H-quinolin-3-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 46507225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).