[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate

C13H26N2O5S — CID 88712670

IUPAC[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)OCC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H26N2O5S/c1-2-3-4-11-21(18,19)20-12-13(17)15-7-5-14(6-8-15)9-10-16/h16H,2-12H2,1H3
InChIKeyGAAFVDNKPYBCHM-UHFFFAOYSA-N
MW322.43 g/mol
LogP-0.34
Rot. Bonds9

About [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate

[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate (PubChem CID 88712670) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate.

Molecular Properties

Compound Name[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate
PubChem CID88712670
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Name[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)OCC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H26N2O5S/c1-2-3-4-11-21(18,19)20-12-13(17)15-7-5-14(6-8-15)9-10-16/h16H,2-12H2,1H3
InChIKeyGAAFVDNKPYBCHM-UHFFFAOYSA-N
XLogP-0.34
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hydroxy-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 75399750
2-Hydroxy-1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]ethanone
CID 75443852
1-[4-(3-Fluoropropylsulfonyl)piperazin-1-yl]-2-hydroxyethanone
CID 75443853
2-Cyclopentylsulfonyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 72154443
2-[4-(2-Hydroxyacetyl)piperazin-1-yl]ethanesulfonic acid
CID 21111043
1-(4-Ethylsulfonylpiperazin-1-yl)-2-hydroxyethanone
CID 46199856
[2-(4-Methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate
CID 58168392
1-[2-[2-(Dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
CID 58679187
2-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-oxoethanesulfonic acid
CID 88371387
Ethanesulfonic acid;4-(2-hydroxyethyl)piperazine-1-carboxylic acid
CID 175358650
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 43428058
2-Hydroxy-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 43558742

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate?
The IUPAC name of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate (CID 88712670) is [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate.
What is the SMILES notation for [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate?
The canonical SMILES for [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate is CCCCCS(=O)(=O)OCC(=O)N1CCN(CCO)CC1.
What is the InChIKey of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate?
The InChIKey is GAAFVDNKPYBCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-2-3-4-11-21(18,19)20-12-13(17)15-7-5-14(6-8-15)9-10-16/h16H,2-12H2,1H3.
What are the key properties of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate?
[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate has a molecular weight of 322.43 g/mol, XLogP of -0.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate is sourced from PubChem (CID 88712670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).