3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile

C13H18N2O3S — CID 115563434

IUPAC3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
SMILESCCOCCNCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O3S/c1-2-18-8-6-15-7-9-19(16,17)13-5-3-4-12(10-13)11-14/h3-5,10,15H,2,6-9H2,1H3
InChIKeyJGJSAXQQBZOTAI-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.96
Rot. Bonds8

About 3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile

3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile (PubChem CID 115563434) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
PubChem CID115563434
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
SMILESCCOCCNCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O3S/c1-2-18-8-6-15-7-9-19(16,17)13-5-3-4-12(10-13)11-14/h3-5,10,15H,2,6-9H2,1H3
InChIKeyJGJSAXQQBZOTAI-UHFFFAOYSA-N
XLogP0.96
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2-ethoxyethylamino)ethylsulfonyl]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

3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
CID 106401783
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile
CID 113465657
3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
CID 115563463
3-[2-(2,2,2-trifluoroethoxyamino)ethylsulfonyl]benzonitrile
CID 82722744
3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile
CID 115764558
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
CID 115563389

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile (CID 115563434) is 3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile is CCOCCNCCS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile?
The InChIKey is JGJSAXQQBZOTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-2-18-8-6-15-7-9-19(16,17)13-5-3-4-12(10-13)11-14/h3-5,10,15H,2,6-9H2,1H3.
What are the key properties of 3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile?
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile has a molecular weight of 282.37 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 115563434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).