2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile

C11H21N3O3S — CID 55202926

IUPAC2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(S(=O)(=O)CCOC)CC1
InChIInChI=1S/C11H21N3O3S/c1-3-11(10-12)13-4-6-14(7-5-13)18(15,16)9-8-17-2/h11H,3-9H2,1-2H3
InChIKeyCUYLYIGWBCAYNE-UHFFFAOYSA-N
MW275.37 g/mol
LogP-0.12
Rot. Bonds6

About 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile

2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile (PubChem CID 55202926) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile
PubChem CID55202926
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(S(=O)(=O)CCOC)CC1
InChIInChI=1S/C11H21N3O3S/c1-3-11(10-12)13-4-6-14(7-5-13)18(15,16)9-8-17-2/h11H,3-9H2,1-2H3
InChIKeyCUYLYIGWBCAYNE-UHFFFAOYSA-N
XLogP-0.12
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile (CID 55202926) is 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(S(=O)(=O)CCOC)CC1.
What is the InChIKey of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile?
The InChIKey is CUYLYIGWBCAYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-3-11(10-12)13-4-6-14(7-5-13)18(15,16)9-8-17-2/h11H,3-9H2,1-2H3.
What are the key properties of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile?
2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile has a molecular weight of 275.37 g/mol, XLogP of -0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 55202926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).