4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid

C14H22N2O4S — CID 91297710

IUPAC4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N2CCN(CCCCO)CC2)cc1
InChIInChI=1S/C14H22N2O4S/c17-12-2-1-7-15-8-10-16(11-9-15)13-3-5-14(6-4-13)21(18,19)20/h3-6,17H,1-2,7-12H2,(H,18,19,20)
InChIKeyGWNUOZPLFVTFBK-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.83
Rot. Bonds6

About 4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid

4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid (PubChem CID 91297710) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid
PubChem CID91297710
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N2CCN(CCCCO)CC2)cc1
InChIInChI=1S/C14H22N2O4S/c17-12-2-1-7-15-8-10-16(11-9-15)13-3-5-14(6-4-13)21(18,19)20/h3-6,17H,1-2,7-12H2,(H,18,19,20)
InChIKeyGWNUOZPLFVTFBK-UHFFFAOYSA-N
XLogP0.83
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid
CID 22147110
[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid
CID 175239692
2-[4-(4-propylsulfonylphenyl)piperazin-1-yl]ethanol
CID 61151230
2-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 168512153
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide
CID 63310106
6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexan-1-ol
CID 107704033
4-[4-(4-propylpiperazin-1-yl)anilino]butan-1-ol
CID 112721252
3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid
CID 19848653
1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine
CID 80672677
2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931172
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid (CID 91297710) is 4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(N2CCN(CCCCO)CC2)cc1.
What is the InChIKey of 4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid?
The InChIKey is GWNUOZPLFVTFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c17-12-2-1-7-15-8-10-16(11-9-15)13-3-5-14(6-4-13)21(18,19)20/h3-6,17H,1-2,7-12H2,(H,18,19,20).
What are the key properties of 4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid?
4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid has a molecular weight of 314.41 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid is sourced from PubChem (CID 91297710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).