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

C9H18N2O3S — CID 86612881

IUPAC4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde
SMILESCS(=O)(=O)CCCN1CCN(C=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-15(13,14)8-2-3-10-4-6-11(9-12)7-5-10/h9H,2-8H2,1H3
InChIKeyWQXJUWSZRIGJMU-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.80
Rot. Bonds5

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

4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde (PubChem CID 86612881) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde
PubChem CID86612881
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde
SMILESCS(=O)(=O)CCCN1CCN(C=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-15(13,14)8-2-3-10-4-6-11(9-12)7-5-10/h9H,2-8H2,1H3
InChIKeyWQXJUWSZRIGJMU-UHFFFAOYSA-N
XLogP-0.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methanesulfonyl-1-(4-methylpiperazin-1-yl)propan-1-one hydrochloride
CID 145874339
3-Methanesulfonyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 57763211
4-Propan-2-ylsulfonylpiperazine-1-carbaldehyde
CID 4992230
1-[4-(2-Methylpropyl)piperazin-1-yl]-2-methylsulfonylethanone
CID 58234000
4-Propylsulfonylpiperazine-1-carbaldehyde
CID 60643312
1-(4-Ethylpiperazin-1-yl)-3-methylsulfonylpropan-1-one
CID 84282615
[4-(2-Methanesulfonyl-ethyl)-piperazin-1-yl]-methanone
CID 86602332
3-(4-Formylpiperazin-1-yl)propane-1-sulfonic acid
CID 89513030
3-Methylsulfonyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 124199551
4-(2-Methylsulfonylethyl)piperazine-1-carbaldehyde;hydrochloride
CID 140116643
1-(3-Methylsulfonylpropyl)-4-propylpiperazine
CID 141833663
4-(3-Methylsulfonylpropyl)piperazine-1-carbaldehyde;hydrochloride
CID 142685503

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde (CID 86612881) is 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde is CS(=O)(=O)CCCN1CCN(C=O)CC1.
What is the InChIKey of 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde?
The InChIKey is WQXJUWSZRIGJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-15(13,14)8-2-3-10-4-6-11(9-12)7-5-10/h9H,2-8H2,1H3.
What are the key properties of 4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde?
4-(3-methylsulfonylpropyl)piperazine-1-carbaldehyde has a molecular weight of 234.32 g/mol, XLogP of -0.80, 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 is sourced from PubChem (CID 86612881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).