2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile

C16H13N3O2S — CID 134695126

IUPAC2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(S(=O)(=O)Cc2ccccc2C#N)n1
InChIInChI=1S/C16H13N3O2S/c1-11-7-12(2)19-16(15(11)9-18)22(20,21)10-14-6-4-3-5-13(14)8-17/h3-7H,10H2,1-2H3
InChIKeyXJLKMWLDRQISOL-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.42
Rot. Bonds3

About 2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 134695126) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID134695126
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(S(=O)(=O)Cc2ccccc2C#N)n1
InChIInChI=1S/C16H13N3O2S/c1-11-7-12(2)19-16(15(11)9-18)22(20,21)10-14-6-4-3-5-13(14)8-17/h3-7H,10H2,1-2H3
InChIKeyXJLKMWLDRQISOL-UHFFFAOYSA-N
XLogP2.42
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 64692198
2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
CID 81180802
2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 2810516
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448
2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
CID 167686431
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
CID 81201156
1-(2-cyanophenyl)-N-(4-methyl-3-pyridinyl)methanesulfonamide
CID 63327321
2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81191177
2-(butan-2-ylsulfonylmethyl)benzonitrile
CID 64691415
N-benzyl-1-(2-cyanophenyl)-N-methylmethanesulfonamide
CID 29299050
4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 23504902

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile (CID 134695126) is 2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(S(=O)(=O)Cc2ccccc2C#N)n1.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is XJLKMWLDRQISOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-11-7-12(2)19-16(15(11)9-18)22(20,21)10-14-6-4-3-5-13(14)8-17/h3-7H,10H2,1-2H3.
What are the key properties of 2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 311.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfonyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 134695126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).