4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde

C12H16N2O3S — CID 142680659

IUPAC4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
SMILESCS(=O)(=O)c1ccc(N2CCN(C=O)CC2)cc1
InChIInChI=1S/C12H16N2O3S/c1-18(16,17)12-4-2-11(3-5-12)14-8-6-13(10-15)7-9-14/h2-5,10H,6-9H2,1H3
InChIKeyDNGSHXNVKXDZRM-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.37
Rot. Bonds3

About 4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde

4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde (PubChem CID 142680659) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
PubChem CID142680659
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
SMILESCS(=O)(=O)c1ccc(N2CCN(C=O)CC2)cc1
InChIInChI=1S/C12H16N2O3S/c1-18(16,17)12-4-2-11(3-5-12)14-8-6-13(10-15)7-9-14/h2-5,10H,6-9H2,1H3
InChIKeyDNGSHXNVKXDZRM-UHFFFAOYSA-N
XLogP0.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.37
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-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde (CID 142680659) is 4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde is CS(=O)(=O)c1ccc(N2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde?
The InChIKey is DNGSHXNVKXDZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-18(16,17)12-4-2-11(3-5-12)14-8-6-13(10-15)7-9-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde?
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde has a molecular weight of 268.34 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 142680659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).