2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile

C13H22N2O3S — CID 79560682

IUPAC2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CCCCCC1CC(C)=O
InChIInChI=1S/C13H22N2O3S/c1-3-13(10-14)19(17,18)15-8-6-4-5-7-12(15)9-11(2)16/h12-13H,3-9H2,1-2H3
InChIKeyHRVYHYMWTBKKRX-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.84
Rot. Bonds5

About 2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile

2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile (PubChem CID 79560682) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile.

Molecular Properties

Compound Name2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile
PubChem CID79560682
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CCCCCC1CC(C)=O
InChIInChI=1S/C13H22N2O3S/c1-3-13(10-14)19(17,18)15-8-6-4-5-7-12(15)9-11(2)16/h12-13H,3-9H2,1-2H3
InChIKeyHRVYHYMWTBKKRX-UHFFFAOYSA-N
XLogP1.84
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile?
The IUPAC name of 2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile (CID 79560682) is 2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile.
What is the SMILES notation for 2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile?
The canonical SMILES for 2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile is CCC(C#N)S(=O)(=O)N1CCCCCC1CC(C)=O.
What is the InChIKey of 2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile?
The InChIKey is HRVYHYMWTBKKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-13(10-14)19(17,18)15-8-6-4-5-7-12(15)9-11(2)16/h12-13H,3-9H2,1-2H3.
What are the key properties of 2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile?
2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile has a molecular weight of 286.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile is sourced from PubChem (CID 79560682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).