4-methyl-3-(2-propylsulfonylethylamino)benzonitrile

C13H18N2O2S — CID 106723578

IUPAC4-methyl-3-(2-propylsulfonylethylamino)benzonitrile
SMILESCCCS(=O)(=O)CCNc1cc(C#N)ccc1C
InChIInChI=1S/C13H18N2O2S/c1-3-7-18(16,17)8-6-15-13-9-12(10-14)5-4-11(13)2/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyZQURPLAIOWPTGO-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.10
Rot. Bonds6

About 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile

4-methyl-3-(2-propylsulfonylethylamino)benzonitrile (PubChem CID 106723578) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-propylsulfonylethylamino)benzonitrile
PubChem CID106723578
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-methyl-3-(2-propylsulfonylethylamino)benzonitrile
SMILESCCCS(=O)(=O)CCNc1cc(C#N)ccc1C
InChIInChI=1S/C13H18N2O2S/c1-3-7-18(16,17)8-6-15-13-9-12(10-14)5-4-11(13)2/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyZQURPLAIOWPTGO-UHFFFAOYSA-N
XLogP2.10
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
CID 55158892
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
4-chloro-2-(2-propylsulfonylethylamino)benzonitrile
CID 106723842
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278
4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
2-(5-cyano-2-methylanilino)-N-ethylacetamide
CID 62059546
4-methyl-3-(2-methylidenebutylamino)benzonitrile
CID 66044026
N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
CID 82842924
3-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62104657
2-(5-cyano-2-methylanilino)-N-(2-methylbutan-2-yl)acetamide
CID 47475196
N-(5-cyano-2-methylphenyl)-2,2-dimethylbutanamide
CID 62678428
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile (CID 106723578) is 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile is CCCS(=O)(=O)CCNc1cc(C#N)ccc1C.
What is the InChIKey of 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile?
The InChIKey is ZQURPLAIOWPTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-7-18(16,17)8-6-15-13-9-12(10-14)5-4-11(13)2/h4-5,9,15H,3,6-8H2,1-2H3.
What are the key properties of 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile?
4-methyl-3-(2-propylsulfonylethylamino)benzonitrile has a molecular weight of 266.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-propylsulfonylethylamino)benzonitrile is sourced from PubChem (CID 106723578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).