2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid

C11H20N2O3S — CID 118360961

IUPAC2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid
SMILESCC#CCCN1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C11H20N2O3S/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-17(14,15)16/h4-11H2,1H3,(H,14,15,16)
InChIKeyNHVRIWKXXAXENI-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.09
Rot. Bonds5

About 2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid

2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid (PubChem CID 118360961) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid
PubChem CID118360961
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid
SMILESCC#CCCN1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C11H20N2O3S/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-17(14,15)16/h4-11H2,1H3,(H,14,15,16)
InChIKeyNHVRIWKXXAXENI-UHFFFAOYSA-N
XLogP-0.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid (CID 118360961) is 2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid is CC#CCCN1CCN(CCS(=O)(=O)O)CC1.
What is the InChIKey of 2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid?
The InChIKey is NHVRIWKXXAXENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-17(14,15)16/h4-11H2,1H3,(H,14,15,16).
What are the key properties of 2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid?
2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid has a molecular weight of 260.36 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid is sourced from PubChem (CID 118360961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).