4-methyl-2-methylsulfonylaniline

C8H11NO2S — CID 79006183

IUPAC4-methyl-2-methylsulfonylaniline
SMILESCc1ccc(N)c(S(C)(=O)=O)c1
InChIInChI=1S/C8H11NO2S/c1-6-3-4-7(9)8(5-6)12(2,10)11/h3-5H,9H2,1-2H3
InChIKeyKYZYZYOWGLRKLJ-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.98
Rot. Bonds1

About 4-methyl-2-methylsulfonylaniline

4-methyl-2-methylsulfonylaniline (PubChem CID 79006183) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-methyl-2-methylsulfonylaniline.

Molecular Properties

Compound Name4-methyl-2-methylsulfonylaniline
PubChem CID79006183
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name4-methyl-2-methylsulfonylaniline
SMILESCc1ccc(N)c(S(C)(=O)=O)c1
InChIInChI=1S/C8H11NO2S/c1-6-3-4-7(9)8(5-6)12(2,10)11/h3-5H,9H2,1-2H3
InChIKeyKYZYZYOWGLRKLJ-UHFFFAOYSA-N
XLogP0.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-methylsulfonylaniline 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-methyl-2-methylsulfonylaniline?
The IUPAC name of 4-methyl-2-methylsulfonylaniline (CID 79006183) is 4-methyl-2-methylsulfonylaniline.
What is the SMILES notation for 4-methyl-2-methylsulfonylaniline?
The canonical SMILES for 4-methyl-2-methylsulfonylaniline is Cc1ccc(N)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-methyl-2-methylsulfonylaniline?
The InChIKey is KYZYZYOWGLRKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-6-3-4-7(9)8(5-6)12(2,10)11/h3-5H,9H2,1-2H3.
What are the key properties of 4-methyl-2-methylsulfonylaniline?
4-methyl-2-methylsulfonylaniline has a molecular weight of 185.25 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfonylaniline is sourced from PubChem (CID 79006183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).