4-pentylsulfonylpiperazine-1-carboxylic acid

C10H20N2O4S — CID 69244865

IUPAC4-pentylsulfonylpiperazine-1-carboxylic acid
SMILESCCCCCS(=O)(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C10H20N2O4S/c1-2-3-4-9-17(15,16)12-7-5-11(6-8-12)10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyNJOUXOCWMDVNNM-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.80
Rot. Bonds5

About 4-pentylsulfonylpiperazine-1-carboxylic acid

4-pentylsulfonylpiperazine-1-carboxylic acid (PubChem CID 69244865) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-pentylsulfonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-pentylsulfonylpiperazine-1-carboxylic acid
PubChem CID69244865
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name4-pentylsulfonylpiperazine-1-carboxylic acid
SMILESCCCCCS(=O)(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C10H20N2O4S/c1-2-3-4-9-17(15,16)12-7-5-11(6-8-12)10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyNJOUXOCWMDVNNM-UHFFFAOYSA-N
XLogP0.80
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentylsulfonylpiperazine-1-carboxylic acid?
The IUPAC name of 4-pentylsulfonylpiperazine-1-carboxylic acid (CID 69244865) is 4-pentylsulfonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-pentylsulfonylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-pentylsulfonylpiperazine-1-carboxylic acid is CCCCCS(=O)(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-pentylsulfonylpiperazine-1-carboxylic acid?
The InChIKey is NJOUXOCWMDVNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-2-3-4-9-17(15,16)12-7-5-11(6-8-12)10(13)14/h2-9H2,1H3,(H,13,14).
What are the key properties of 4-pentylsulfonylpiperazine-1-carboxylic acid?
4-pentylsulfonylpiperazine-1-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69244865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).