3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile

C9H14N2O4S — CID 82181515

IUPAC3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)CC(=O)N1CCOCC1
InChIInChI=1S/C9H14N2O4S/c10-2-1-7-16(13,14)8-9(12)11-3-5-15-6-4-11/h1,3-8H2
InChIKeyICSSPAJXEZHZPK-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.83
Rot. Bonds4

About 3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile

3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile (PubChem CID 82181515) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile
PubChem CID82181515
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)CC(=O)N1CCOCC1
InChIInChI=1S/C9H14N2O4S/c10-2-1-7-16(13,14)8-9(12)11-3-5-15-6-4-11/h1,3-8H2
InChIKeyICSSPAJXEZHZPK-UHFFFAOYSA-N
XLogP-0.83
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-aminopropylsulfonyl)-1-morpholin-4-ylethanone
CID 79015170
3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanethioamide
CID 82182221
2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetonitrile
CID 60699929
2-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanoic acid
CID 43186071
2-methyl-4-morpholin-4-yl-4-oxobutanenitrile
CID 82111559
2-(4-fluorophenyl)sulfonyl-1-morpholin-4-ylethanone
CID 1486407
(2-morpholin-4-yl-2-oxoethyl)azanide;yttrium
CID 176949022
2-(3-hydroxypropylsulfonyl)-1-piperidin-1-ylethanone
CID 82181863
1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone
CID 82181869
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 112723430
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687640
4-(2-oxo-2-piperazin-1-ylethyl)sulfonylbutanoic acid
CID 82182894

Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile?
The IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile (CID 82181515) is 3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile is N#CCCS(=O)(=O)CC(=O)N1CCOCC1.
What is the InChIKey of 3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile?
The InChIKey is ICSSPAJXEZHZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c10-2-1-7-16(13,14)8-9(12)11-3-5-15-6-4-11/h1,3-8H2.
What are the key properties of 3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile?
3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile has a molecular weight of 246.29 g/mol, XLogP of -0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanenitrile is sourced from PubChem (CID 82181515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).