2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile

C12H23N3O2S — CID 55203311

IUPAC2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile
SMILESCCCC(C#N)N1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C12H23N3O2S/c1-4-5-12(10-13)14-6-8-15(9-7-14)18(16,17)11(2)3/h11-12H,4-9H2,1-3H3
InChIKeyFMQBPQTYHYQTEN-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.03
Rot. Bonds5

About 2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile

2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile (PubChem CID 55203311) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile
PubChem CID55203311
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile
SMILESCCCC(C#N)N1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C12H23N3O2S/c1-4-5-12(10-13)14-6-8-15(9-7-14)18(16,17)11(2)3/h11-12H,4-9H2,1-3H3
InChIKeyFMQBPQTYHYQTEN-UHFFFAOYSA-N
XLogP1.03
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile?
The IUPAC name of 2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile (CID 55203311) is 2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile?
The canonical SMILES for 2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile is CCCC(C#N)N1CCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile?
The InChIKey is FMQBPQTYHYQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-4-5-12(10-13)14-6-8-15(9-7-14)18(16,17)11(2)3/h11-12H,4-9H2,1-3H3.
What are the key properties of 2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile?
2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile has a molecular weight of 273.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylpiperazin-1-yl)pentanenitrile is sourced from PubChem (CID 55203311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).