4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C14H11ClN2O3S — CID 168585721

IUPAC4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(Cl)cc2S(C)(=O)=O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H11ClN2O3S/c1-8-5-11(12(7-16)14(18)17-8)10-4-3-9(15)6-13(10)21(2,19)20/h3-6H,1-2H3,(H,17,18)
InChIKeyFJUACUYVBVPILA-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.28
Rot. Bonds2

About 4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585721) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168585721
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(Cl)cc2S(C)(=O)=O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H11ClN2O3S/c1-8-5-11(12(7-16)14(18)17-8)10-4-3-9(15)6-13(10)21(2,19)20/h3-6H,1-2H3,(H,17,18)
InChIKeyFJUACUYVBVPILA-UHFFFAOYSA-N
XLogP2.28
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168585721) is 4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(Cl)cc2S(C)(=O)=O)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is FJUACUYVBVPILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-8-5-11(12(7-16)14(18)17-8)10-4-3-9(15)6-13(10)21(2,19)20/h3-6H,1-2H3,(H,17,18).
What are the key properties of 4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 322.77 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).