4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid

C9H16N2O5S — CID 28513491

IUPAC4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid
SMILESO=CN1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C9H16N2O5S/c12-8-10-3-5-11(6-4-10)17(15,16)7-1-2-9(13)14/h8H,1-7H2,(H,13,14)
InChIKeyFELUHNPJLSTYTF-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.04
Rot. Bonds6

About 4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid

4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid (PubChem CID 28513491) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid
PubChem CID28513491
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid
SMILESO=CN1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C9H16N2O5S/c12-8-10-3-5-11(6-4-10)17(15,16)7-1-2-9(13)14/h8H,1-7H2,(H,13,14)
InChIKeyFELUHNPJLSTYTF-UHFFFAOYSA-N
XLogP-1.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 43362701
3-(4-Ethylpiperazin-1-yl)sulfonylpropanoic acid
CID 28710097
4-(4-Methylpiperazin-1-yl)sulfonylbutanoic acid
CID 28710157
5-(4-Methylpiperazin-1-yl)sulfonylpentanoic acid
CID 57230765
4-(4-Tert-butylpiperazin-1-yl)sulfonylbutanoic acid
CID 61432710
2-(4-Methylpiperazin-1-yl)sulfonylpropanoic acid
CID 61454252
4-(4-Acetylpiperazin-1-yl)sulfonylbutanoic acid
CID 28513495
3-(4-Formylpiperazin-1-yl)sulfonylpropanoic acid
CID 28514072
3-(4-Acetylpiperazin-1-yl)sulfonylpropanoic acid
CID 28514076
3-(4-Ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid
CID 28514201
3-(4-Formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid
CID 28515598
3-(4-Methylpiperazin-1-yl)sulfonylpropanoic acid
CID 28710095

Frequently Asked Questions

What is the IUPAC name of 4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid?
The IUPAC name of 4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid (CID 28513491) is 4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid.
What is the SMILES notation for 4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid?
The canonical SMILES for 4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid is O=CN1CCN(S(=O)(=O)CCCC(=O)O)CC1.
What is the InChIKey of 4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid?
The InChIKey is FELUHNPJLSTYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c12-8-10-3-5-11(6-4-10)17(15,16)7-1-2-9(13)14/h8H,1-7H2,(H,13,14).
What are the key properties of 4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid?
4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid has a molecular weight of 264.30 g/mol, XLogP of -1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylpiperazin-1-yl)sulfonylbutanoic acid is sourced from PubChem (CID 28513491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).