4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile

C14H18N2O3S — CID 133455178

IUPAC4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(C)(C)S(C)(=O)=O)c1
InChIInChI=1S/C14H18N2O3S/c1-10(17)11-5-6-12(8-15)13(7-11)16-9-14(2,3)20(4,18)19/h5-7,16H,9H2,1-4H3
InChIKeyKLANDNVIRKGUFM-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.00
Rot. Bonds5

About 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile

4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile (PubChem CID 133455178) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
PubChem CID133455178
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(C)(C)S(C)(=O)=O)c1
InChIInChI=1S/C14H18N2O3S/c1-10(17)11-5-6-12(8-15)13(7-11)16-9-14(2,3)20(4,18)19/h5-7,16H,9H2,1-4H3
InChIKeyKLANDNVIRKGUFM-UHFFFAOYSA-N
XLogP2.00
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]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-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
CID 133466576
4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 133454895
4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile
CID 133457099
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile
CID 133458146
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile
CID 133455973
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
CID 133459170
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile (CID 133455178) is 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC(C)(C)S(C)(=O)=O)c1.
What is the InChIKey of 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile?
The InChIKey is KLANDNVIRKGUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10(17)11-5-6-12(8-15)13(7-11)16-9-14(2,3)20(4,18)19/h5-7,16H,9H2,1-4H3.
What are the key properties of 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile?
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile has a molecular weight of 294.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile is sourced from PubChem (CID 133455178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).