6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile

C21H17ClN2O5S — CID 4178652

IUPAC6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile
SMILESCOc1cccc(OC)c1Oc1nc(-c2ccc(Cl)cc2)c(S(C)(=O)=O)cc1C#N
InChIInChI=1S/C21H17ClN2O5S/c1-27-16-5-4-6-17(28-2)20(16)29-21-14(12-23)11-18(30(3,25)26)19(24-21)13-7-9-15(22)10-8-13/h4-11H,1-3H3
InChIKeyZMTUXQUNLUKFOI-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.49
Rot. Bonds6

About 6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile

6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile (PubChem CID 4178652) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile
PubChem CID4178652
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC Name6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile
SMILESCOc1cccc(OC)c1Oc1nc(-c2ccc(Cl)cc2)c(S(C)(=O)=O)cc1C#N
InChIInChI=1S/C21H17ClN2O5S/c1-27-16-5-4-6-17(28-2)20(16)29-21-14(12-23)11-18(30(3,25)26)19(24-21)13-7-9-15(22)10-8-13/h4-11H,1-3H3
InChIKeyZMTUXQUNLUKFOI-UHFFFAOYSA-N
XLogP4.49
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile (CID 4178652) is 6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile is COc1cccc(OC)c1Oc1nc(-c2ccc(Cl)cc2)c(S(C)(=O)=O)cc1C#N.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile?
The InChIKey is ZMTUXQUNLUKFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-27-16-5-4-6-17(28-2)20(16)29-21-14(12-23)11-18(30(3,25)26)19(24-21)13-7-9-15(22)10-8-13/h4-11H,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile?
6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile has a molecular weight of 444.90 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(2,6-dimethoxyphenoxy)-5-methylsulfonylpyridine-3-carbonitrile is sourced from PubChem (CID 4178652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).