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

C10H19N3O3S — CID 55202152

IUPAC2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile
SMILESCOCCS(=O)(=O)N1CCN(C(C)C#N)CC1
InChIInChI=1S/C10H19N3O3S/c1-10(9-11)12-3-5-13(6-4-12)17(14,15)8-7-16-2/h10H,3-8H2,1-2H3
InChIKeyBSPRBHNFGILLQD-UHFFFAOYSA-N
MW261.35 g/mol
LogP-0.51
Rot. Bonds5

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

2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile (PubChem CID 55202152) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile
PubChem CID55202152
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile
SMILESCOCCS(=O)(=O)N1CCN(C(C)C#N)CC1
InChIInChI=1S/C10H19N3O3S/c1-10(9-11)12-3-5-13(6-4-12)17(14,15)8-7-16-2/h10H,3-8H2,1-2H3
InChIKeyBSPRBHNFGILLQD-UHFFFAOYSA-N
XLogP-0.51
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-0.51
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]propanenitrile?
The IUPAC name of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile (CID 55202152) is 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile is COCCS(=O)(=O)N1CCN(C(C)C#N)CC1.
What is the InChIKey of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile?
The InChIKey is BSPRBHNFGILLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-10(9-11)12-3-5-13(6-4-12)17(14,15)8-7-16-2/h10H,3-8H2,1-2H3.
What are the key properties of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile?
2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]propanenitrile has a molecular weight of 261.35 g/mol, XLogP of -0.51, 5 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]propanenitrile is sourced from PubChem (CID 55202152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).