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

C9H16N2O5S — CID 28514076

IUPAC3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C9H16N2O5S/c1-8(12)10-3-5-11(6-4-10)17(15,16)7-2-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyKYGMKXXNYXBWEM-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.04
Rot. Bonds4

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

3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 28514076) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID28514076
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C9H16N2O5S/c1-8(12)10-3-5-11(6-4-10)17(15,16)7-2-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyKYGMKXXNYXBWEM-UHFFFAOYSA-N
XLogP-1.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid (CID 28514076) is 3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid is CC(=O)N1CCN(S(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is KYGMKXXNYXBWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-8(12)10-3-5-11(6-4-10)17(15,16)7-2-9(13)14/h2-7H2,1H3,(H,13,14).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid?
3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 264.30 g/mol, XLogP of -1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 28514076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).