4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde

C13H20N2O4S — CID 170306681

IUPAC4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde
SMILESCC1CN(C=O)CCN1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H12N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-6-4-8(5-9)3-2-7-6/h2-5H,1H3,(H,8,9,10);5-7H,2-4H2,1H3
InChIKeyKOSXMBZINGXVKS-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.68
Rot. Bonds2

About 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde

4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde (PubChem CID 170306681) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde
PubChem CID170306681
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde
SMILESCC1CN(C=O)CCN1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H12N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-6-4-8(5-9)3-2-7-6/h2-5H,1H3,(H,8,9,10);5-7H,2-4H2,1H3
InChIKeyKOSXMBZINGXVKS-UHFFFAOYSA-N
XLogP0.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde?
The IUPAC name of 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde (CID 170306681) is 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde is CC1CN(C=O)CCN1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde?
The InChIKey is KOSXMBZINGXVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H12N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-6-4-8(5-9)3-2-7-6/h2-5H,1H3,(H,8,9,10);5-7H,2-4H2,1H3.
What are the key properties of 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde?
4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde has a molecular weight of 300.38 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 170306681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).