4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde

C12H16N2O3S — CID 59846222

IUPAC4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde
SMILESCN1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C12H16N2O3S/c1-13-6-8-14(9-7-13)18(16,17)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyYIEAFXUNUVTOQC-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.44
Rot. Bonds3

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

4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde (PubChem CID 59846222) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde
PubChem CID59846222
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde
SMILESCN1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C12H16N2O3S/c1-13-6-8-14(9-7-13)18(16,17)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyYIEAFXUNUVTOQC-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
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-methylpiperazin-1-yl)sulfonylbenzaldehyde?
The IUPAC name of 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde (CID 59846222) is 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde is CN1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde?
The InChIKey is YIEAFXUNUVTOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-13-6-8-14(9-7-13)18(16,17)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde?
4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde has a molecular weight of 268.34 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde is sourced from PubChem (CID 59846222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).