3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile

C16H16N2O2S — CID 107106773

IUPAC3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16N2O2S/c1-12-4-3-5-14(10-17)16(12)18-11-13-6-8-15(9-7-13)21(2,19)20/h3-9,18H,11H2,1-2H3
InChIKeyUJEQMMHBHZWXBR-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.88
Rot. Bonds4

About 3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile

3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile (PubChem CID 107106773) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
PubChem CID107106773
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16N2O2S/c1-12-4-3-5-14(10-17)16(12)18-11-13-6-8-15(9-7-13)21(2,19)20/h3-9,18H,11H2,1-2H3
InChIKeyUJEQMMHBHZWXBR-UHFFFAOYSA-N
XLogP2.88
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759
3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107106837
2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 81269901
4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 63083815
3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile
CID 133319619
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
3-methyl-2-(4-methylsulfonylphenyl)benzonitrile
CID 172915356
3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile
CID 107111101
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile (CID 107106773) is 3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile is Cc1cccc(C#N)c1NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
The InChIKey is UJEQMMHBHZWXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-12-4-3-5-14(10-17)16(12)18-11-13-6-8-15(9-7-13)21(2,19)20/h3-9,18H,11H2,1-2H3.
What are the key properties of 3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile has a molecular weight of 300.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 107106773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).