5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile

C14H13N3O2S — CID 79840062

IUPAC5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(CNc2ccc(C#N)nc2)cc1
InChIInChI=1S/C14H13N3O2S/c1-20(18,19)14-6-2-11(3-7-14)9-16-13-5-4-12(8-15)17-10-13/h2-7,10,16H,9H2,1H3
InChIKeyFZJAQKQJLIVREV-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.97
Rot. Bonds4

About 5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile

5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile (PubChem CID 79840062) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile
PubChem CID79840062
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(CNc2ccc(C#N)nc2)cc1
InChIInChI=1S/C14H13N3O2S/c1-20(18,19)14-6-2-11(3-7-14)9-16-13-5-4-12(8-15)17-10-13/h2-7,10,16H,9H2,1H3
InChIKeyFZJAQKQJLIVREV-UHFFFAOYSA-N
XLogP1.97
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile?
The IUPAC name of 5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile (CID 79840062) is 5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile is CS(=O)(=O)c1ccc(CNc2ccc(C#N)nc2)cc1.
What is the InChIKey of 5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile?
The InChIKey is FZJAQKQJLIVREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-20(18,19)14-6-2-11(3-7-14)9-16-13-5-4-12(8-15)17-10-13/h2-7,10,16H,9H2,1H3.
What are the key properties of 5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile?
5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile has a molecular weight of 287.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 79840062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).