3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid

C8H18N2O4S — CID 87724398

IUPAC3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid
SMILESCC(O)C(CN1CCNCC1)S(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-7(11)8(15(12,13)14)6-10-4-2-9-3-5-10/h7-9,11H,2-6H2,1H3,(H,12,13,14)
InChIKeyJRHOHTKGOMWJEL-UHFFFAOYSA-N
MW238.31 g/mol
LogP-1.47
Rot. Bonds4

About 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid

3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid (PubChem CID 87724398) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid
PubChem CID87724398
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid
SMILESCC(O)C(CN1CCNCC1)S(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-7(11)8(15(12,13)14)6-10-4-2-9-3-5-10/h7-9,11H,2-6H2,1H3,(H,12,13,14)
InChIKeyJRHOHTKGOMWJEL-UHFFFAOYSA-N
XLogP-1.47
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid 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

(2R)-2-hydroxy-3-piperazin-1-ylpropane-1-sulfonic acid
CID 126476628
piperazine;1-piperazin-1-ylpropan-2-ol
CID 174899588
1-methylsulfonyl-3-piperazin-1-ylpropan-2-ol
CID 83708214
2-hydroxy-1-piperazin-1-ylpropane-1-sulfonic acid
CID 19008585
methane;1-(2-methylpropyl)piperazine
CID 167537973
ethanesulfonic acid;1-ethylpiperazine
CID 18427549
1-(methylamino)-3-piperazin-1-ylpropan-2-ol
CID 15255603
(2R)-1-piperazin-1-ylbutan-2-ol;dihydrochloride
CID 178200129
1-piperazin-1-ylethanol;propane-1-sulfonic acid
CID 22495055
2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166881958
1-(2-cycloheptylpropyl)piperazine
CID 82509737
2-(2-methyl-3-piperazin-1-ylpropanoyl)oxyethyl 2-methyl-3-piperazin-1-ylpropanoate
CID 142196227

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid?
The IUPAC name of 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid (CID 87724398) is 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid.
What is the SMILES notation for 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid?
The canonical SMILES for 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid is CC(O)C(CN1CCNCC1)S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid?
The InChIKey is JRHOHTKGOMWJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-7(11)8(15(12,13)14)6-10-4-2-9-3-5-10/h7-9,11H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid?
3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid has a molecular weight of 238.31 g/mol, XLogP of -1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid is sourced from PubChem (CID 87724398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).