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

C7H14N2O3S — CID 62993821

IUPAC2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde
SMILESCS(=O)(=O)N1CCN(CC=O)CC1
InChIInChI=1S/C7H14N2O3S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h7H,2-6H2,1H3
InChIKeyFRSUKVOONMMJBR-UHFFFAOYSA-N
MW206.27 g/mol
LogP-1.24
Rot. Bonds3

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

2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde (PubChem CID 62993821) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde
PubChem CID62993821
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Name2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde
SMILESCS(=O)(=O)N1CCN(CC=O)CC1
InChIInChI=1S/C7H14N2O3S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h7H,2-6H2,1H3
InChIKeyFRSUKVOONMMJBR-UHFFFAOYSA-N
XLogP-1.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-1.24
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 2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
The IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde (CID 62993821) is 2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
The canonical SMILES for 2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde is CS(=O)(=O)N1CCN(CC=O)CC1.
What is the InChIKey of 2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
The InChIKey is FRSUKVOONMMJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h7H,2-6H2,1H3.
What are the key properties of 2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde has a molecular weight of 206.27 g/mol, XLogP of -1.24, 3 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)acetaldehyde is sourced from PubChem (CID 62993821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).