4-methyl-2-(4-methylsulfonylanilino)benzonitrile

C15H14N2O2S — CID 62302949

IUPAC4-methyl-2-(4-methylsulfonylanilino)benzonitrile
SMILESCc1ccc(C#N)c(Nc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C15H14N2O2S/c1-11-3-4-12(10-16)15(9-11)17-13-5-7-14(8-6-13)20(2,18)19/h3-9,17H,1-2H3
InChIKeyKTERXAGAKJZOCW-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.01
Rot. Bonds3

About 4-methyl-2-(4-methylsulfonylanilino)benzonitrile

4-methyl-2-(4-methylsulfonylanilino)benzonitrile (PubChem CID 62302949) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-methyl-2-(4-methylsulfonylanilino)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(4-methylsulfonylanilino)benzonitrile
PubChem CID62302949
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4-methyl-2-(4-methylsulfonylanilino)benzonitrile
SMILESCc1ccc(C#N)c(Nc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C15H14N2O2S/c1-11-3-4-12(10-16)15(9-11)17-13-5-7-14(8-6-13)20(2,18)19/h3-9,17H,1-2H3
InChIKeyKTERXAGAKJZOCW-UHFFFAOYSA-N
XLogP3.01
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylsulfonylanilino)benzonitrile?
The IUPAC name of 4-methyl-2-(4-methylsulfonylanilino)benzonitrile (CID 62302949) is 4-methyl-2-(4-methylsulfonylanilino)benzonitrile.
What is the SMILES notation for 4-methyl-2-(4-methylsulfonylanilino)benzonitrile?
The canonical SMILES for 4-methyl-2-(4-methylsulfonylanilino)benzonitrile is Cc1ccc(C#N)c(Nc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-methyl-2-(4-methylsulfonylanilino)benzonitrile?
The InChIKey is KTERXAGAKJZOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-11-3-4-12(10-16)15(9-11)17-13-5-7-14(8-6-13)20(2,18)19/h3-9,17H,1-2H3.
What are the key properties of 4-methyl-2-(4-methylsulfonylanilino)benzonitrile?
4-methyl-2-(4-methylsulfonylanilino)benzonitrile has a molecular weight of 286.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylsulfonylanilino)benzonitrile is sourced from PubChem (CID 62302949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).