4-[(2-ethylsulfonylethylamino)methyl]benzonitrile

C12H16N2O2S — CID 54936703

IUPAC4-[(2-ethylsulfonylethylamino)methyl]benzonitrile
SMILESCCS(=O)(=O)CCNCc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-2-17(15,16)8-7-14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-8,10H2,1H3
InChIKeyNMJLWXLXGLAQMA-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.08
Rot. Bonds6

About 4-[(2-ethylsulfonylethylamino)methyl]benzonitrile

4-[(2-ethylsulfonylethylamino)methyl]benzonitrile (PubChem CID 54936703) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[(2-ethylsulfonylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-ethylsulfonylethylamino)methyl]benzonitrile
PubChem CID54936703
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-[(2-ethylsulfonylethylamino)methyl]benzonitrile
SMILESCCS(=O)(=O)CCNCc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-2-17(15,16)8-7-14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-8,10H2,1H3
InChIKeyNMJLWXLXGLAQMA-UHFFFAOYSA-N
XLogP1.08
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.08
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

2-[(4-cyanophenyl)methylamino]ethanesulfonamide
CID 43551880
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
2-ethylsulfonyl-N-[(4-phenylphenyl)methyl]ethanamine
CID 103643079
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069
N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine
CID 106723077
4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
CID 96500057
N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
CID 106833820
2-[(4-cyanophenyl)methylamino]ethylurea
CID 83111146
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylsulfonylethylamino)methyl]benzonitrile?
The IUPAC name of 4-[(2-ethylsulfonylethylamino)methyl]benzonitrile (CID 54936703) is 4-[(2-ethylsulfonylethylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-ethylsulfonylethylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(2-ethylsulfonylethylamino)methyl]benzonitrile is CCS(=O)(=O)CCNCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-ethylsulfonylethylamino)methyl]benzonitrile?
The InChIKey is NMJLWXLXGLAQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-17(15,16)8-7-14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-8,10H2,1H3.
What are the key properties of 4-[(2-ethylsulfonylethylamino)methyl]benzonitrile?
4-[(2-ethylsulfonylethylamino)methyl]benzonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylsulfonylethylamino)methyl]benzonitrile is sourced from PubChem (CID 54936703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).