5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile

C22H20N2O3S — CID 67579703

IUPAC5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCOc1cc(S(C)(=O)=O)cc(-c2ccc(C)c(C)c2)c1-c1cncc(C#N)c1
InChIInChI=1S/C22H20N2O3S/c1-14-5-6-17(7-15(14)2)20-9-19(28(4,25)26)10-21(27-3)22(20)18-8-16(11-23)12-24-13-18/h5-10,12-13H,1-4H3
InChIKeyCDDWBRLUJFZKEH-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.32
Rot. Bonds4

About 5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile

5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile (PubChem CID 67579703) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
PubChem CID67579703
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCOc1cc(S(C)(=O)=O)cc(-c2ccc(C)c(C)c2)c1-c1cncc(C#N)c1
InChIInChI=1S/C22H20N2O3S/c1-14-5-6-17(7-15(14)2)20-9-19(28(4,25)26)10-21(27-3)22(20)18-8-16(11-23)12-24-13-18/h5-10,12-13H,1-4H3
InChIKeyCDDWBRLUJFZKEH-UHFFFAOYSA-N
XLogP4.32
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile (CID 67579703) is 5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile is COc1cc(S(C)(=O)=O)cc(-c2ccc(C)c(C)c2)c1-c1cncc(C#N)c1.
What is the InChIKey of 5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The InChIKey is CDDWBRLUJFZKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-14-5-6-17(7-15(14)2)20-9-19(28(4,25)26)10-21(27-3)22(20)18-8-16(11-23)12-24-13-18/h5-10,12-13H,1-4H3.
What are the key properties of 5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile has a molecular weight of 392.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67579703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).