4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile

C12H16N2O2S — CID 55158892

IUPAC4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCCCS(C)(=O)=O
InChIInChI=1S/C12H16N2O2S/c1-10-4-5-11(9-13)8-12(10)14-6-3-7-17(2,15)16/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyAFNZYMVQKQPKLP-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.71
Rot. Bonds5

About 4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile

4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile (PubChem CID 55158892) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
PubChem CID55158892
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCCCS(C)(=O)=O
InChIInChI=1S/C12H16N2O2S/c1-10-4-5-11(9-13)8-12(10)14-6-3-7-17(2,15)16/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyAFNZYMVQKQPKLP-UHFFFAOYSA-N
XLogP1.71
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(2-propylsulfonylethylamino)benzonitrile
CID 106723578
N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
CID 82842924
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
4-methyl-3-(4-phenylbutylamino)benzonitrile
CID 114333314
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
4-methoxy-2-methyl-N-(3-methylsulfonylpropyl)aniline
CID 55160613
4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
CID 65163795
3-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62104657
2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
CID 63190667

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile (CID 55158892) is 4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile is Cc1ccc(C#N)cc1NCCCS(C)(=O)=O.
What is the InChIKey of 4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile?
The InChIKey is AFNZYMVQKQPKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-10-4-5-11(9-13)8-12(10)14-6-3-7-17(2,15)16/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of 4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile?
4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile is sourced from PubChem (CID 55158892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).