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

C16H16N2O2S — CID 81269901

IUPAC2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile
SMILESCc1cc(NCc2ccc(S(C)(=O)=O)cc2)ccc1C#N
InChIInChI=1S/C16H16N2O2S/c1-12-9-15(6-5-14(12)10-17)18-11-13-3-7-16(8-4-13)21(2,19)20/h3-9,18H,11H2,1-2H3
InChIKeyCPACSDNWSWHFFD-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.88
Rot. Bonds4

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

2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile (PubChem CID 81269901) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile
PubChem CID81269901
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile
SMILESCc1cc(NCc2ccc(S(C)(=O)=O)cc2)ccc1C#N
InChIInChI=1S/C16H16N2O2S/c1-12-9-15(6-5-14(12)10-17)18-11-13-3-7-16(8-4-13)21(2,19)20/h3-9,18H,11H2,1-2H3
InChIKeyCPACSDNWSWHFFD-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

4-(benzylamino)-2-methylbenzonitrile
CID 81272992
2-methyl-4-(pyridin-4-ylmethylamino)benzonitrile
CID 81274455
3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 107106773
4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 63083815
5-[(4-methylsulfonylphenyl)methylamino]pyridine-2-carbonitrile
CID 79840062
N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide
CID 106832854
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
4-methyl-2-(4-methylsulfonylanilino)benzonitrile
CID 62302949
2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine
CID 63676679
4-[(4-amino-3-methylanilino)methyl]benzonitrile
CID 62268769

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile (CID 81269901) is 2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile is Cc1cc(NCc2ccc(S(C)(=O)=O)cc2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
The InChIKey is CPACSDNWSWHFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-12-9-15(6-5-14(12)10-17)18-11-13-3-7-16(8-4-13)21(2,19)20/h3-9,18H,11H2,1-2H3.
What are the key properties of 2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
2-methyl-4-[(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 2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 81269901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).