4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde

C13H16N2O4S — CID 154700560

IUPAC4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C13H16N2O4S/c1-11(17)14-6-8-15(9-7-14)20(18,19)13-4-2-12(10-16)3-5-13/h2-5,10H,6-9H2,1H3
InChIKeyADTCFJRHDRXFNB-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.35
Rot. Bonds3

About 4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde

4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde (PubChem CID 154700560) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde
PubChem CID154700560
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C13H16N2O4S/c1-11(17)14-6-8-15(9-7-14)20(18,19)13-4-2-12(10-16)3-5-13/h2-5,10H,6-9H2,1H3
InChIKeyADTCFJRHDRXFNB-UHFFFAOYSA-N
XLogP0.35
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.35
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-acetylpiperazin-1-yl)sulfonylbenzaldehyde?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde (CID 154700560) is 4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde is CC(=O)N1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde?
The InChIKey is ADTCFJRHDRXFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-11(17)14-6-8-15(9-7-14)20(18,19)13-4-2-12(10-16)3-5-13/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde?
4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde has a molecular weight of 296.35 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)sulfonylbenzaldehyde is sourced from PubChem (CID 154700560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).