3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile

C13H16N2O3S — CID 43420777

IUPAC3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCCC1CN(S(=O)(=O)c2cccc(C#N)c2)CCO1
InChIInChI=1S/C13H16N2O3S/c1-2-12-10-15(6-7-18-12)19(16,17)13-5-3-4-11(8-13)9-14/h3-5,8,12H,2,6-7,10H2,1H3
InChIKeyPGTJUPGQLMQUDH-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.36
Rot. Bonds3

About 3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile

3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile (PubChem CID 43420777) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile
PubChem CID43420777
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCCC1CN(S(=O)(=O)c2cccc(C#N)c2)CCO1
InChIInChI=1S/C13H16N2O3S/c1-2-12-10-15(6-7-18-12)19(16,17)13-5-3-4-11(8-13)9-14/h3-5,8,12H,2,6-7,10H2,1H3
InChIKeyPGTJUPGQLMQUDH-UHFFFAOYSA-N
XLogP1.36
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile (CID 43420777) is 3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile is CCC1CN(S(=O)(=O)c2cccc(C#N)c2)CCO1.
What is the InChIKey of 3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile?
The InChIKey is PGTJUPGQLMQUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-12-10-15(6-7-18-12)19(16,17)13-5-3-4-11(8-13)9-14/h3-5,8,12H,2,6-7,10H2,1H3.
What are the key properties of 3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile?
3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylmorpholin-4-yl)sulfonylbenzonitrile is sourced from PubChem (CID 43420777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).