1-(2-piperazin-1-ylethylsulfonyl)azepane

C12H25N3O2S — CID 54974083

IUPAC1-(2-piperazin-1-ylethylsulfonyl)azepane
SMILESO=S(=O)(CCN1CCNCC1)N1CCCCCC1
InChIInChI=1S/C12H25N3O2S/c16-18(17,15-7-3-1-2-4-8-15)12-11-14-9-5-13-6-10-14/h13H,1-12H2
InChIKeyADSXWJYQHOYGJF-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.10
Rot. Bonds4

About 1-(2-piperazin-1-ylethylsulfonyl)azepane

1-(2-piperazin-1-ylethylsulfonyl)azepane (PubChem CID 54974083) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(2-piperazin-1-ylethylsulfonyl)azepane.

Molecular Properties

Compound Name1-(2-piperazin-1-ylethylsulfonyl)azepane
PubChem CID54974083
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-(2-piperazin-1-ylethylsulfonyl)azepane
SMILESO=S(=O)(CCN1CCNCC1)N1CCCCCC1
InChIInChI=1S/C12H25N3O2S/c16-18(17,15-7-3-1-2-4-8-15)12-11-14-9-5-13-6-10-14/h13H,1-12H2
InChIKeyADSXWJYQHOYGJF-UHFFFAOYSA-N
XLogP0.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-piperazin-1-ylethylsulfonyl)azepane?
The IUPAC name of 1-(2-piperazin-1-ylethylsulfonyl)azepane (CID 54974083) is 1-(2-piperazin-1-ylethylsulfonyl)azepane.
What is the SMILES notation for 1-(2-piperazin-1-ylethylsulfonyl)azepane?
The canonical SMILES for 1-(2-piperazin-1-ylethylsulfonyl)azepane is O=S(=O)(CCN1CCNCC1)N1CCCCCC1.
What is the InChIKey of 1-(2-piperazin-1-ylethylsulfonyl)azepane?
The InChIKey is ADSXWJYQHOYGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c16-18(17,15-7-3-1-2-4-8-15)12-11-14-9-5-13-6-10-14/h13H,1-12H2.
What are the key properties of 1-(2-piperazin-1-ylethylsulfonyl)azepane?
1-(2-piperazin-1-ylethylsulfonyl)azepane has a molecular weight of 275.42 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperazin-1-ylethylsulfonyl)azepane is sourced from PubChem (CID 54974083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).