3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid

C8H14N2O5S — CID 28514072

IUPAC3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid
SMILESO=CN1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C8H14N2O5S/c11-7-9-2-4-10(5-3-9)16(14,15)6-1-8(12)13/h7H,1-6H2,(H,12,13)
InChIKeyLNQGHQXJAUSYML-UHFFFAOYSA-N
MW250.28 g/mol
LogP-1.44
Rot. Bonds5

About 3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid

3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 28514072) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID28514072
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid
SMILESO=CN1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C8H14N2O5S/c11-7-9-2-4-10(5-3-9)16(14,15)6-1-8(12)13/h7H,1-6H2,(H,12,13)
InChIKeyLNQGHQXJAUSYML-UHFFFAOYSA-N
XLogP-1.44
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
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 3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid (CID 28514072) is 3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid is O=CN1CCN(S(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is LNQGHQXJAUSYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5S/c11-7-9-2-4-10(5-3-9)16(14,15)6-1-8(12)13/h7H,1-6H2,(H,12,13).
What are the key properties of 3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid?
3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 250.28 g/mol, XLogP of -1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 28514072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).