3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile

C16H8Cl2N2O3S — CID 45498335

IUPAC3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile
SMILESN#Cc1ccc2[nH]cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(=O)c2c1
InChIInChI=1S/C16H8Cl2N2O3S/c17-10-4-11(18)6-12(5-10)24(22,23)15-8-20-14-2-1-9(7-19)3-13(14)16(15)21/h1-6,8H,(H,20,21)
InChIKeyIXEQXQYNYFKQFR-UHFFFAOYSA-N
MW379.22 g/mol
LogP3.54
Rot. Bonds2

About 3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile

3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile (PubChem CID 45498335) has the molecular formula C16H8Cl2N2O3S and a molecular weight of 379.22 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile
PubChem CID45498335
Molecular FormulaC16H8Cl2N2O3S
Molecular Weight379.22 g/mol
Exact Mass377.96
IUPAC Name3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile
SMILESN#Cc1ccc2[nH]cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(=O)c2c1
InChIInChI=1S/C16H8Cl2N2O3S/c17-10-4-11(18)6-12(5-10)24(22,23)15-8-20-14-2-1-9(7-19)3-13(14)16(15)21/h1-6,8H,(H,20,21)
InChIKeyIXEQXQYNYFKQFR-UHFFFAOYSA-N
XLogP3.54
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile?
The IUPAC name of 3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile (CID 45498335) is 3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile.
What is the SMILES notation for 3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile?
The canonical SMILES for 3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile is N#Cc1ccc2[nH]cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(=O)c2c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile?
The InChIKey is IXEQXQYNYFKQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O3S/c17-10-4-11(18)6-12(5-10)24(22,23)15-8-20-14-2-1-9(7-19)3-13(14)16(15)21/h1-6,8H,(H,20,21).
What are the key properties of 3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile?
3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile has a molecular weight of 379.22 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile is sourced from PubChem (CID 45498335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).