2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile

C12H21N3O3S — CID 55201964

IUPAC2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C12H21N3O3S/c1-11(10-13)14-4-6-15(7-5-14)19(16,17)12-2-8-18-9-3-12/h11-12H,2-9H2,1H3
InChIKeyVSCMXPOKVYFION-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.02
Rot. Bonds3

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

2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile (PubChem CID 55201964) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile
PubChem CID55201964
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C12H21N3O3S/c1-11(10-13)14-4-6-15(7-5-14)19(16,17)12-2-8-18-9-3-12/h11-12H,2-9H2,1H3
InChIKeyVSCMXPOKVYFION-UHFFFAOYSA-N
XLogP0.02
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile (CID 55201964) is 2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(S(=O)(=O)C2CCOCC2)CC1.
What is the InChIKey of 2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile?
The InChIKey is VSCMXPOKVYFION-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-11(10-13)14-4-6-15(7-5-14)19(16,17)12-2-8-18-9-3-12/h11-12H,2-9H2,1H3.
What are the key properties of 2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile?
2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile has a molecular weight of 287.38 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 55201964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).