3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid

C9H18N2O5S — CID 43501357

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCN(CCO)CC1
InChIInChI=1S/C9H18N2O5S/c12-7-6-10-2-4-11(5-3-10)17(15,16)8-1-9(13)14/h12H,1-8H2,(H,13,14)
InChIKeyQBCRTQRAEXLVKE-UHFFFAOYSA-N
MW266.32 g/mol
LogP-1.60
Rot. Bonds6

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid

3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid (PubChem CID 43501357) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid
PubChem CID43501357
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCN(CCO)CC1
InChIInChI=1S/C9H18N2O5S/c12-7-6-10-2-4-11(5-3-10)17(15,16)8-1-9(13)14/h12H,1-8H2,(H,13,14)
InChIKeyQBCRTQRAEXLVKE-UHFFFAOYSA-N
XLogP-1.60
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Aminoacetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 22386274
3-(4-Ethylpiperazin-1-yl)sulfonylpropanoic acid
CID 28710097
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
2-(4-Propan-2-ylsulfonylpiperazin-1-yl)acetic acid
CID 60860075
2-(4-Methylpiperazin-1-yl)sulfonylpropanoic acid
CID 61454252
2-(4-Propan-2-ylsulfonylpiperazin-1-yl)propanoic acid
CID 62311265
2-(4-Propylsulfonylpiperazin-1-yl)propanoic acid
CID 62311278
(2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 67154418
2-Amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 70945425
Carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 87057696

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid (CID 43501357) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)N1CCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid?
The InChIKey is QBCRTQRAEXLVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c12-7-6-10-2-4-11(5-3-10)17(15,16)8-1-9(13)14/h12H,1-8H2,(H,13,14).
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid?
3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid has a molecular weight of 266.32 g/mol, XLogP of -1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 43501357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).