4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile

C12H16N2O2S — CID 79506486

IUPAC4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
SMILESCCN(C)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-3-14(2)8-9-17(15,16)12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3
InChIKeyJZVDDWHBNPQZKU-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.28
Rot. Bonds5

About 4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile

4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile (PubChem CID 79506486) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
PubChem CID79506486
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
SMILESCCN(C)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-3-14(2)8-9-17(15,16)12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3
InChIKeyJZVDDWHBNPQZKU-UHFFFAOYSA-N
XLogP1.28
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506880
3-[2-(4-cyanophenyl)sulfonylethyl-methylamino]-N-methylpropanamide
CID 103722462
methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate
CID 79671266
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
CID 79671885
4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506980
4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile
CID 82938564
4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile
CID 129426913
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile
CID 102981728
4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile
CID 102805471
1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile
CID 79605103
4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile
CID 79591977

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile (CID 79506486) is 4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile is CCN(C)CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile?
The InChIKey is JZVDDWHBNPQZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-14(2)8-9-17(15,16)12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile?
4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79506486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).