2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride

C13H21ClN2O3S — CID 3027312

IUPAC2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride
SMILESCCCc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.Cl
InChIInChI=1S/C13H20N2O3S.ClH/c1-2-3-11-4-5-12(13(10-11)19(16,17)18)15-8-6-14-7-9-15;/h4-5,10,14H,2-3,6-9H2,1H3,(H,16,17,18);1H
InChIKeyMHFJGJNPTRKRPO-UHFFFAOYSA-N
MW320.84 g/mol
LogP1.72
Rot. Bonds4

About 2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride

2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride (PubChem CID 3027312) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is 2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride
PubChem CID3027312
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC Name2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride
SMILESCCCc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.Cl
InChIInChI=1S/C13H20N2O3S.ClH/c1-2-3-11-4-5-12(13(10-11)19(16,17)18)15-8-6-14-7-9-15;/h4-5,10,14H,2-3,6-9H2,1H3,(H,16,17,18);1H
InChIKeyMHFJGJNPTRKRPO-UHFFFAOYSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride?
The IUPAC name of 2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride (CID 3027312) is 2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride is CCCc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.Cl.
What is the InChIKey of 2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride?
The InChIKey is MHFJGJNPTRKRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S.ClH/c1-2-3-11-4-5-12(13(10-11)19(16,17)18)15-8-6-14-7-9-15;/h4-5,10,14H,2-3,6-9H2,1H3,(H,16,17,18);1H.
What are the key properties of 2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride?
2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride has a molecular weight of 320.84 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-5-propylbenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 3027312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).