3-piperazin-1-ylsulfonylpropanoic acid

C7H14N2O4S — CID 61405457

IUPAC3-piperazin-1-ylsulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCNCC1
InChIInChI=1S/C7H14N2O4S/c10-7(11)1-6-14(12,13)9-4-2-8-3-5-9/h8H,1-6H2,(H,10,11)
InChIKeyHLCWQJXSFQDQPP-UHFFFAOYSA-N
MW222.27 g/mol
LogP-1.30
Rot. Bonds4

About 3-piperazin-1-ylsulfonylpropanoic acid

3-piperazin-1-ylsulfonylpropanoic acid (PubChem CID 61405457) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-piperazin-1-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-piperazin-1-ylsulfonylpropanoic acid
PubChem CID61405457
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name3-piperazin-1-ylsulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCNCC1
InChIInChI=1S/C7H14N2O4S/c10-7(11)1-6-14(12,13)9-4-2-8-3-5-9/h8H,1-6H2,(H,10,11)
InChIKeyHLCWQJXSFQDQPP-UHFFFAOYSA-N
XLogP-1.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperazin-1-ylsulfonylethanamine
CID 16762501
3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid
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3-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]sulfonylpropanoic acid
CID 60952185
1-butylsulfonylpiperazine
CID 16769079
3-[4-(ethylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid
CID 60950734
3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid
CID 60950227
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylpropanoic acid
CID 93086343
4-(2-oxo-2-piperazin-1-ylethyl)sulfonylbutanoic acid
CID 82182894
2-(3-oxo-3-piperazin-1-ylpropyl)sulfonylacetic acid
CID 82182500
1-(3-methoxypropylsulfonyl)piperazine;hydrochloride
CID 71756651
3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
CID 21338288
3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid
CID 60951472

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylsulfonylpropanoic acid?
The IUPAC name of 3-piperazin-1-ylsulfonylpropanoic acid (CID 61405457) is 3-piperazin-1-ylsulfonylpropanoic acid.
What is the SMILES notation for 3-piperazin-1-ylsulfonylpropanoic acid?
The canonical SMILES for 3-piperazin-1-ylsulfonylpropanoic acid is O=C(O)CCS(=O)(=O)N1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylsulfonylpropanoic acid?
The InChIKey is HLCWQJXSFQDQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4S/c10-7(11)1-6-14(12,13)9-4-2-8-3-5-9/h8H,1-6H2,(H,10,11).
What are the key properties of 3-piperazin-1-ylsulfonylpropanoic acid?
3-piperazin-1-ylsulfonylpropanoic acid has a molecular weight of 222.27 g/mol, XLogP of -1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylsulfonylpropanoic acid is sourced from PubChem (CID 61405457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).