4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde

C8H16N2O3S — CID 86602332

IUPAC4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde
SMILESCS(=O)(=O)CCN1CCN(C=O)CC1
InChIInChI=1S/C8H16N2O3S/c1-14(12,13)7-6-9-2-4-10(8-11)5-3-9/h8H,2-7H2,1H3
InChIKeyIXVJYTXAGNMKFG-UHFFFAOYSA-N
MW220.29 g/mol
LogP-1.20
Rot. Bonds4

About 4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde

4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde (PubChem CID 86602332) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde
PubChem CID86602332
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde
SMILESCS(=O)(=O)CCN1CCN(C=O)CC1
InChIInChI=1S/C8H16N2O3S/c1-14(12,13)7-6-9-2-4-10(8-11)5-3-9/h8H,2-7H2,1H3
InChIKeyIXVJYTXAGNMKFG-UHFFFAOYSA-N
XLogP-1.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-1.20
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

Ethylsulfonyl-(4-ethylsulfonylcarbonylpiperazin-1-yl)methanone
CID 330929
4-Propan-2-ylsulfonylpiperazine-1-carbaldehyde
CID 4992230
1,1-Dioxo-1,4-thiazinane-4-carbaldehyde
CID 20229369
4-Ethylsulfonylpiperazine-1-carbaldehyde
CID 57948607
1-[4-(2-Propan-2-ylsulfonylethyl)piperazin-1-yl]ethanone
CID 57992886
4-Propylsulfonylpiperazine-1-carbaldehyde
CID 60643312
1-(4-Methylpiperazin-1-yl)-2-methylsulfonylethanone
CID 61340292
1-(4-Ethylpiperazin-1-yl)-2-methylsulfonylethanone
CID 68373198
1-[4-(2-Methylsulfonylethyl)piperazin-1-yl]ethanone
CID 70946597
[4-(3-Methanesulfonyl-propyl)-piperazin-1-yl]-methanone
CID 86612881
4-(2-Methylsulfonylethyl)piperazine-1-carboxylic acid
CID 89851636
4-(2-Methylsulfonylethyl)piperazine-1-carbaldehyde;hydrochloride
CID 140116643

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde (CID 86602332) is 4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde is CS(=O)(=O)CCN1CCN(C=O)CC1.
What is the InChIKey of 4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde?
The InChIKey is IXVJYTXAGNMKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-14(12,13)7-6-9-2-4-10(8-11)5-3-9/h8H,2-7H2,1H3.
What are the key properties of 4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde?
4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde has a molecular weight of 220.29 g/mol, XLogP of -1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 86602332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).