4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride

C9H19ClN2O3S — CID 142685503

IUPAC4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride
SMILESCS(=O)(=O)CCCN1CCN(C=O)CC1.Cl
InChIInChI=1S/C9H18N2O3S.ClH/c1-15(13,14)8-2-3-10-4-6-11(9-12)7-5-10;/h9H,2-8H2,1H3;1H
InChIKeyJAOGMHGIVQRWOI-UHFFFAOYSA-N
MW270.78 g/mol
LogP-0.38
Rot. Bonds5

About 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride

4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride (PubChem CID 142685503) has the molecular formula C9H19ClN2O3S and a molecular weight of 270.78 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride
PubChem CID142685503
Molecular FormulaC9H19ClN2O3S
Molecular Weight270.78 g/mol
Exact Mass270.08
IUPAC Name4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride
SMILESCS(=O)(=O)CCCN1CCN(C=O)CC1.Cl
InChIInChI=1S/C9H18N2O3S.ClH/c1-15(13,14)8-2-3-10-4-6-11(9-12)7-5-10;/h9H,2-8H2,1H3;1H
InChIKeyJAOGMHGIVQRWOI-UHFFFAOYSA-N
XLogP-0.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride?
The IUPAC name of 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride (CID 142685503) is 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride.
What is the SMILES notation for 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride?
The canonical SMILES for 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride is CS(=O)(=O)CCCN1CCN(C=O)CC1.Cl.
What is the InChIKey of 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride?
The InChIKey is JAOGMHGIVQRWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S.ClH/c1-15(13,14)8-2-3-10-4-6-11(9-12)7-5-10;/h9H,2-8H2,1H3;1H.
What are the key properties of 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride?
4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride has a molecular weight of 270.78 g/mol, XLogP of -0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride is sourced from PubChem (CID 142685503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).