2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde

C7H12N2O4S — CID 91250117

IUPAC2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde
SMILESCS(=O)(=O)N1CCN(C(=O)C=O)CC1
InChIInChI=1S/C7H12N2O4S/c1-14(12,13)9-4-2-8(3-5-9)7(11)6-10/h6H,2-5H2,1H3
InChIKeyLOTZVLMPFSBSQJ-UHFFFAOYSA-N
MW220.25 g/mol
LogP-1.71
Rot. Bonds2

About 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde

2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde (PubChem CID 91250117) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde
PubChem CID91250117
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde
SMILESCS(=O)(=O)N1CCN(C(=O)C=O)CC1
InChIInChI=1S/C7H12N2O4S/c1-14(12,13)9-4-2-8(3-5-9)7(11)6-10/h6H,2-5H2,1H3
InChIKeyLOTZVLMPFSBSQJ-UHFFFAOYSA-N
XLogP-1.71
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(Methylsulfonyl)piperazin-1-Yl]ethan-1-One
CID 20585914
1,4-Bis(methylsulfonyl)piperazin-2-one
CID 600837
1-Methyl-4-methylsulfonylpiperazin-2-one
CID 21345725
CID 57585267
CID 57585267
4-Methylsulfonylpiperazin-1-id-2-one;rubidium(1+)
CID 58724189
1-Methanidyl-4-methylsulfonylpiperazin-2-one;yttrium
CID 59895912
2-(4-Methylsulfonylpiperazin-1-yl)acetaldehyde
CID 62993821
2-(4-Methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate
CID 86647671
2-(4-Methylsulfonylpiperazin-1-yl)-2-oxoacetamide
CID 90229175
1-Ethyl-4-methylsulfonylpiperazin-2-one
CID 90770600
1-Methyl-4-methylsulfonylpiperazine-2,3-dione
CID 118584703
4-Methyl-1-methylsulfonylpiperazin-2-one
CID 146531325

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde (CID 91250117) is 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde is CS(=O)(=O)N1CCN(C(=O)C=O)CC1.
What is the InChIKey of 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde?
The InChIKey is LOTZVLMPFSBSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-14(12,13)9-4-2-8(3-5-9)7(11)6-10/h6H,2-5H2,1H3.
What are the key properties of 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde?
2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde has a molecular weight of 220.25 g/mol, XLogP of -1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 91250117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).