5-methyl-2-piperazin-1-ylbenzenesulfonic acid

C11H16N2O3S — CID 6433076

IUPAC5-methyl-2-piperazin-1-ylbenzenesulfonic acid
SMILESCc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)
InChIKeyDCDFLGVJWQIRGH-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.65
Rot. Bonds2

About 5-methyl-2-piperazin-1-ylbenzenesulfonic acid

5-methyl-2-piperazin-1-ylbenzenesulfonic acid (PubChem CID 6433076) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-methyl-2-piperazin-1-ylbenzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-piperazin-1-ylbenzenesulfonic acid
PubChem CID6433076
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name5-methyl-2-piperazin-1-ylbenzenesulfonic acid
SMILESCc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)
InChIKeyDCDFLGVJWQIRGH-UHFFFAOYSA-N
XLogP0.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.65
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 5-methyl-2-piperazin-1-ylbenzenesulfonic acid?
The IUPAC name of 5-methyl-2-piperazin-1-ylbenzenesulfonic acid (CID 6433076) is 5-methyl-2-piperazin-1-ylbenzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-piperazin-1-ylbenzenesulfonic acid?
The canonical SMILES for 5-methyl-2-piperazin-1-ylbenzenesulfonic acid is Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-methyl-2-piperazin-1-ylbenzenesulfonic acid?
The InChIKey is DCDFLGVJWQIRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16).
What are the key properties of 5-methyl-2-piperazin-1-ylbenzenesulfonic acid?
5-methyl-2-piperazin-1-ylbenzenesulfonic acid has a molecular weight of 256.33 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-piperazin-1-ylbenzenesulfonic acid is sourced from PubChem (CID 6433076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).