2-piperazin-1-ylethyl propane-1-sulfonate

C9H20N2O3S — CID 18386523

IUPAC2-piperazin-1-ylethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCN1CCNCC1
InChIInChI=1S/C9H20N2O3S/c1-2-9-15(12,13)14-8-7-11-5-3-10-4-6-11/h10H,2-9H2,1H3
InChIKeyMXLAGGKYSLTUQO-UHFFFAOYSA-N
MW236.34 g/mol
LogP-0.35
Rot. Bonds6

About 2-piperazin-1-ylethyl propane-1-sulfonate

2-piperazin-1-ylethyl propane-1-sulfonate (PubChem CID 18386523) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl propane-1-sulfonate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl propane-1-sulfonate
PubChem CID18386523
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name2-piperazin-1-ylethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCN1CCNCC1
InChIInChI=1S/C9H20N2O3S/c1-2-9-15(12,13)14-8-7-11-5-3-10-4-6-11/h10H,2-9H2,1H3
InChIKeyMXLAGGKYSLTUQO-UHFFFAOYSA-N
XLogP-0.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl propane-1-sulfonate?
The IUPAC name of 2-piperazin-1-ylethyl propane-1-sulfonate (CID 18386523) is 2-piperazin-1-ylethyl propane-1-sulfonate.
What is the SMILES notation for 2-piperazin-1-ylethyl propane-1-sulfonate?
The canonical SMILES for 2-piperazin-1-ylethyl propane-1-sulfonate is CCCS(=O)(=O)OCCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylethyl propane-1-sulfonate?
The InChIKey is MXLAGGKYSLTUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-2-9-15(12,13)14-8-7-11-5-3-10-4-6-11/h10H,2-9H2,1H3.
What are the key properties of 2-piperazin-1-ylethyl propane-1-sulfonate?
2-piperazin-1-ylethyl propane-1-sulfonate has a molecular weight of 236.34 g/mol, XLogP of -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl propane-1-sulfonate is sourced from PubChem (CID 18386523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).