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

C10H18N2O5S — CID 28513495

IUPAC4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C10H18N2O5S/c1-9(13)11-4-6-12(7-5-11)18(16,17)8-2-3-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKeyGWCFEQUHABJIJR-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.65
Rot. Bonds5

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

4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid (PubChem CID 28513495) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid
PubChem CID28513495
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C10H18N2O5S/c1-9(13)11-4-6-12(7-5-11)18(16,17)8-2-3-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKeyGWCFEQUHABJIJR-UHFFFAOYSA-N
XLogP-0.65
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(Methylsulfonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6469862
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 43362701
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
3-(4-tert-butoxycarbonyl piperizin-1-ylsulfonyl)-2(R)-methylpropionic acid
CID 42035761
5-(4-Methylpiperazin-1-yl)sulfonylpentanoic acid
CID 57230765
3-(4-Tert-butylpiperazin-1-yl)sulfonylpropanoic acid
CID 61432663
4-(4-Tert-butylpiperazin-1-yl)sulfonylbutanoic acid
CID 61432710
2-(4-Methylpiperazin-1-yl)sulfonylpropanoic acid
CID 61454252
(2S)-4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid
CID 67154291

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid (CID 28513495) is 4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid is CC(=O)N1CCN(S(=O)(=O)CCCC(=O)O)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid?
The InChIKey is GWCFEQUHABJIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-9(13)11-4-6-12(7-5-11)18(16,17)8-2-3-10(14)15/h2-8H2,1H3,(H,14,15).
What are the key properties of 4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid?
4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)sulfonylbutanoic acid is sourced from PubChem (CID 28513495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).