3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile

C14H20N2O3S — CID 75372256

IUPAC3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile
SMILESCCS(=O)(=O)CCN(C)CCOc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O3S/c1-3-20(17,18)10-8-16(2)7-9-19-14-6-4-5-13(11-14)12-15/h4-6,11H,3,7-10H2,1-2H3
InChIKeyWYKJWQVVTNMUJS-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.30
Rot. Bonds8

About 3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile

3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile (PubChem CID 75372256) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile
PubChem CID75372256
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile
SMILESCCS(=O)(=O)CCN(C)CCOc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O3S/c1-3-20(17,18)10-8-16(2)7-9-19-14-6-4-5-13(11-14)12-15/h4-6,11H,3,7-10H2,1-2H3
InChIKeyWYKJWQVVTNMUJS-UHFFFAOYSA-N
XLogP1.30
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile (CID 75372256) is 3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile is CCS(=O)(=O)CCN(C)CCOc1cccc(C#N)c1.
What is the InChIKey of 3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile?
The InChIKey is WYKJWQVVTNMUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-20(17,18)10-8-16(2)7-9-19-14-6-4-5-13(11-14)12-15/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of 3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile?
3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile has a molecular weight of 296.39 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-ethylsulfonylethyl(methyl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 75372256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).