4-methyl-2-piperazin-1-ylbenzenesulfonic acid

C11H16N2O3S — CID 86209737

IUPAC4-methyl-2-piperazin-1-ylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(N2CCNCC2)c1
InChIInChI=1S/C11H16N2O3S/c1-9-2-3-11(17(14,15)16)10(8-9)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)
InChIKeyTVFRJZBQLPZIIN-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.65
Rot. Bonds2

About 4-methyl-2-piperazin-1-ylbenzenesulfonic acid

4-methyl-2-piperazin-1-ylbenzenesulfonic acid (PubChem CID 86209737) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-methyl-2-piperazin-1-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-piperazin-1-ylbenzenesulfonic acid
PubChem CID86209737
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-methyl-2-piperazin-1-ylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(N2CCNCC2)c1
InChIInChI=1S/C11H16N2O3S/c1-9-2-3-11(17(14,15)16)10(8-9)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)
InChIKeyTVFRJZBQLPZIIN-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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Related Compounds

calcium;hydride;5-methyl-2-piperazin-1-ylbenzenesulfonic acid
CID 173090379
2-(1,4-diazepan-1-yl)benzenesulfonic acid
CID 86209666
5-fluoro-2-piperazin-1-ylbenzenesulfonic acid
CID 86209670
2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride
CID 176654442
5-methyl-2-piperazin-1-ylaniline
CID 62137468
4-methyl-2,6-bis(1,4,7-triazonan-1-yl)phenol
CID 102312654
N-cyclopentyl-5-methyl-2-piperazin-1-ylbenzenesulfonamide
CID 155201518
1-(2-methoxy-4-methylphenyl)piperazine
CID 10488507
potassium 5-methyl-2-sulfophenolate
CID 101301357
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid
CID 175959151
4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid
CID 88618415
1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine
CID 117036957

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-piperazin-1-ylbenzenesulfonic acid?
The IUPAC name of 4-methyl-2-piperazin-1-ylbenzenesulfonic acid (CID 86209737) is 4-methyl-2-piperazin-1-ylbenzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-piperazin-1-ylbenzenesulfonic acid?
The canonical SMILES for 4-methyl-2-piperazin-1-ylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(N2CCNCC2)c1.
What is the InChIKey of 4-methyl-2-piperazin-1-ylbenzenesulfonic acid?
The InChIKey is TVFRJZBQLPZIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-9-2-3-11(17(14,15)16)10(8-9)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16).
What are the key properties of 4-methyl-2-piperazin-1-ylbenzenesulfonic acid?
4-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 4-methyl-2-piperazin-1-ylbenzenesulfonic acid is sourced from PubChem (CID 86209737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).