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

C9H18N2O4S — CID 28710097

IUPAC3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCCN1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C9H18N2O4S/c1-2-10-4-6-11(7-5-10)16(14,15)8-3-9(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyCHTAQVKNDVOBBU-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.57
Rot. Bonds5

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

3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 28710097) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID28710097
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCCN1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C9H18N2O4S/c1-2-10-4-6-11(7-5-10)16(14,15)8-3-9(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyCHTAQVKNDVOBBU-UHFFFAOYSA-N
XLogP-0.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 43362702
2,2-Difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 118343616
1-Isopropyl-4-(propylsulfonyl)piperazine oxalate
CID 2900584
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 43362701
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454934
3-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
CID 83047761
1-Ethylsulfonyl-4-propan-2-ylpiperazine;oxalic acid
CID 2901266
3-[4-(2-Sulfoethyl)piperazin-1-yl]propanoic acid
CID 2760557
4-(ethylsulfonyl)-1-Piperazineacetic acid
CID 28705094
3-[(4-methylpiperizin-1-yl)sulfonyl]-2(R)-methylpropionic acid
CID 28710109
(2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
CID 28710111
4-(4-Methylpiperazin-1-yl)sulfonylbutanoic acid
CID 28710157

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid (CID 28710097) is 3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid is CCN1CCN(S(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is CHTAQVKNDVOBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-2-10-4-6-11(7-5-10)16(14,15)8-3-9(12)13/h2-8H2,1H3,(H,12,13).
What are the key properties of 3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid?
3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 28710097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).