2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile

C12H16N2O2S — CID 81282010

IUPAC2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
SMILESCc1cc(N(C)CCS(C)(=O)=O)ccc1C#N
InChIInChI=1S/C12H16N2O2S/c1-10-8-12(5-4-11(10)9-13)14(2)6-7-17(3,15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyUIZLYKABDZDNJC-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.35
Rot. Bonds4

About 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile

2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile (PubChem CID 81282010) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
PubChem CID81282010
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
SMILESCc1cc(N(C)CCS(C)(=O)=O)ccc1C#N
InChIInChI=1S/C12H16N2O2S/c1-10-8-12(5-4-11(10)9-13)14(2)6-7-17(3,15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyUIZLYKABDZDNJC-UHFFFAOYSA-N
XLogP1.35
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile?
The IUPAC name of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile (CID 81282010) is 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile?
The canonical SMILES for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile is Cc1cc(N(C)CCS(C)(=O)=O)ccc1C#N.
What is the InChIKey of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile?
The InChIKey is UIZLYKABDZDNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-10-8-12(5-4-11(10)9-13)14(2)6-7-17(3,15)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile?
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile is sourced from PubChem (CID 81282010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).