2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile

C17H19N3O2S — CID 133398006

IUPAC2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile
SMILESCc1cc(Nc2ccc(CCS(C)(=O)=O)cc2)c(C#N)c(C)n1
InChIInChI=1S/C17H19N3O2S/c1-12-10-17(16(11-18)13(2)19-12)20-15-6-4-14(5-7-15)8-9-23(3,21)22/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyXSQLBDNCFGZSHQ-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.90
Rot. Bonds5

About 2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile

2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile (PubChem CID 133398006) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile
PubChem CID133398006
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile
SMILESCc1cc(Nc2ccc(CCS(C)(=O)=O)cc2)c(C#N)c(C)n1
InChIInChI=1S/C17H19N3O2S/c1-12-10-17(16(11-18)13(2)19-12)20-15-6-4-14(5-7-15)8-9-23(3,21)22/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyXSQLBDNCFGZSHQ-UHFFFAOYSA-N
XLogP2.90
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]phenyl]-2-methylpropanamide
CID 133396343
4-(2-ethylanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 81060340
4-(4-chloro-3-fluoroanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 81060361
4-(4-methoxy-3-methylanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 81060534
4-[[6-(dimethylamino)-3-pyridinyl]amino]-2,6-dimethylpyridine-3-carbonitrile
CID 133396607
3-[4-(2-methylsulfonylethyl)anilino]pyrazine-2-carbonitrile
CID 133398030
3-chloro-6-[4-(2-methylsulfonylethyl)anilino]pyridine-2-carbonitrile
CID 133398085
4-(2-cyano-3-methylanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 107805419
2,6-dimethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]pyridine-3-carbonitrile
CID 81059921
2,6-dimethyl-4-(2-pyridin-4-ylethylamino)pyridine-3-carbonitrile
CID 81060354
2,6-dimethyl-4-(2,4,5-trichloroanilino)pyridine-3-carbonitrile
CID 81060425
4-(3,5-dichloro-4-fluoroanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 107574631

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile?
The IUPAC name of 2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile (CID 133398006) is 2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile?
The canonical SMILES for 2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile is Cc1cc(Nc2ccc(CCS(C)(=O)=O)cc2)c(C#N)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile?
The InChIKey is XSQLBDNCFGZSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-10-17(16(11-18)13(2)19-12)20-15-6-4-14(5-7-15)8-9-23(3,21)22/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile?
2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile has a molecular weight of 329.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[4-(2-methylsulfonylethyl)anilino]pyridine-3-carbonitrile is sourced from PubChem (CID 133398006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).