1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride

C12H26ClN3O2S — CID 119930045

IUPAC1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
SMILESCCS(=O)(=O)N1CCN(CC2CCNCC2)CC1.Cl
InChIInChI=1S/C12H25N3O2S.ClH/c1-2-18(16,17)15-9-7-14(8-10-15)11-12-3-5-13-6-4-12;/h12-13H,2-11H2,1H3;1H
InChIKeyCZFHKNCAOGIMQA-UHFFFAOYSA-N
MW311.88 g/mol
LogP0.38
Rot. Bonds4

About 1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride

1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride (PubChem CID 119930045) has the molecular formula C12H26ClN3O2S and a molecular weight of 311.88 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
PubChem CID119930045
Molecular FormulaC12H26ClN3O2S
Molecular Weight311.88 g/mol
Exact Mass311.14
IUPAC Name1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
SMILESCCS(=O)(=O)N1CCN(CC2CCNCC2)CC1.Cl
InChIInChI=1S/C12H25N3O2S.ClH/c1-2-18(16,17)15-9-7-14(8-10-15)11-12-3-5-13-6-4-12;/h12-13H,2-11H2,1H3;1H
InChIKeyCZFHKNCAOGIMQA-UHFFFAOYSA-N
XLogP0.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The IUPAC name of 1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride (CID 119930045) is 1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride.
What is the SMILES notation for 1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The canonical SMILES for 1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride is CCS(=O)(=O)N1CCN(CC2CCNCC2)CC1.Cl.
What is the InChIKey of 1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The InChIKey is CZFHKNCAOGIMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S.ClH/c1-2-18(16,17)15-9-7-14(8-10-15)11-12-3-5-13-6-4-12;/h12-13H,2-11H2,1H3;1H.
What are the key properties of 1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride has a molecular weight of 311.88 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride is sourced from PubChem (CID 119930045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).