2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid

C9H16N2O5S — CID 28706049

IUPAC2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C9H16N2O5S/c1-2-7-17(15,16)11-5-3-10(4-6-11)8(12)9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyKFKPPMRHHZFYDV-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.04
Rot. Bonds3

About 2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid

2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid (PubChem CID 28706049) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid
PubChem CID28706049
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C9H16N2O5S/c1-2-7-17(15,16)11-5-3-10(4-6-11)8(12)9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyKFKPPMRHHZFYDV-UHFFFAOYSA-N
XLogP-1.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid (CID 28706049) is 2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid is CCCS(=O)(=O)N1CCN(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid?
The InChIKey is KFKPPMRHHZFYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-2-7-17(15,16)11-5-3-10(4-6-11)8(12)9(13)14/h2-7H2,1H3,(H,13,14).
What are the key properties of 2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid?
2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid has a molecular weight of 264.30 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 28706049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).