4-(3-methylpiperazin-1-yl)benzenesulfonic acid

C11H16N2O3S — CID 22147067

IUPAC4-(3-methylpiperazin-1-yl)benzenesulfonic acid
SMILESCC1CN(c2ccc(S(=O)(=O)O)cc2)CCN1
InChIInChI=1S/C11H16N2O3S/c1-9-8-13(7-6-12-9)10-2-4-11(5-3-10)17(14,15)16/h2-5,9,12H,6-8H2,1H3,(H,14,15,16)
InChIKeyWIJSHAMJVIOHSX-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.73
Rot. Bonds2

About 4-(3-methylpiperazin-1-yl)benzenesulfonic acid

4-(3-methylpiperazin-1-yl)benzenesulfonic acid (PubChem CID 22147067) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(3-methylpiperazin-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3-methylpiperazin-1-yl)benzenesulfonic acid
PubChem CID22147067
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-(3-methylpiperazin-1-yl)benzenesulfonic acid
SMILESCC1CN(c2ccc(S(=O)(=O)O)cc2)CCN1
InChIInChI=1S/C11H16N2O3S/c1-9-8-13(7-6-12-9)10-2-4-11(5-3-10)17(14,15)16/h2-5,9,12H,6-8H2,1H3,(H,14,15,16)
InChIKeyWIJSHAMJVIOHSX-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
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

N,N-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide
CID 94450668
4-(3-methylpiperazin-1-yl)aniline
CID 23287543
(3S)-3-methyl-1-(4-prop-1-en-2-ylphenyl)piperazine
CID 139425716
4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde
CID 170306681
(3R)-3-methyl-1-(4-phenylphenyl)piperazine
CID 58223220
4-(3-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466120
(3R)-1-(3-chlorophenyl)-3-methylpiperazine
CID 10822374
ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 70155537
2-methyl-4-(3-methylpiperazin-1-yl)benzamide
CID 81279360
1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670311
1-(4-fluoro-3-methylphenyl)-3-methylpiperazine
CID 62669735
(3R)-1-(4-cyclohexylphenyl)-3-methylpiperazine
CID 11543442

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperazin-1-yl)benzenesulfonic acid?
The IUPAC name of 4-(3-methylpiperazin-1-yl)benzenesulfonic acid (CID 22147067) is 4-(3-methylpiperazin-1-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(3-methylpiperazin-1-yl)benzenesulfonic acid?
The canonical SMILES for 4-(3-methylpiperazin-1-yl)benzenesulfonic acid is CC1CN(c2ccc(S(=O)(=O)O)cc2)CCN1.
What is the InChIKey of 4-(3-methylpiperazin-1-yl)benzenesulfonic acid?
The InChIKey is WIJSHAMJVIOHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-9-8-13(7-6-12-9)10-2-4-11(5-3-10)17(14,15)16/h2-5,9,12H,6-8H2,1H3,(H,14,15,16).
What are the key properties of 4-(3-methylpiperazin-1-yl)benzenesulfonic acid?
4-(3-methylpiperazin-1-yl)benzenesulfonic acid has a molecular weight of 256.33 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperazin-1-yl)benzenesulfonic acid is sourced from PubChem (CID 22147067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).