3-[(4-methylphenyl)sulfonylmethyl]aniline

C14H15NO2S — CID 43382291

IUPAC3-[(4-methylphenyl)sulfonylmethyl]aniline
SMILESCc1ccc(S(=O)(=O)Cc2cccc(N)c2)cc1
InChIInChI=1S/C14H15NO2S/c1-11-5-7-14(8-6-11)18(16,17)10-12-3-2-4-13(15)9-12/h2-9H,10,15H2,1H3
InChIKeyWFASYTKCHJVFJV-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.55
Rot. Bonds3

About 3-[(4-methylphenyl)sulfonylmethyl]aniline

3-[(4-methylphenyl)sulfonylmethyl]aniline (PubChem CID 43382291) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylmethyl]aniline
PubChem CID43382291
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-[(4-methylphenyl)sulfonylmethyl]aniline
SMILESCc1ccc(S(=O)(=O)Cc2cccc(N)c2)cc1
InChIInChI=1S/C14H15NO2S/c1-11-5-7-14(8-6-11)18(16,17)10-12-3-2-4-13(15)9-12/h2-9H,10,15H2,1H3
InChIKeyWFASYTKCHJVFJV-UHFFFAOYSA-N
XLogP2.55
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-methylphenyl)sulfonylmethyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43382293
3-[(3-methylphenyl)methylsulfonyl]aniline
CID 81180300
1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene
CID 157421364
3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444318
2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline
CID 115558413
1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene
CID 58378906
3-[(4-methylphenyl)sulfonylmethyl]pyridine
CID 14062684
3-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367834
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
[3-(4-methylphenyl)sulfonylphenyl]methanamine
CID 117036589
3-[(2-bromophenyl)sulfonylmethyl]aniline
CID 43382276
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-[(4-methylphenyl)sulfonylmethyl]aniline (CID 43382291) is 3-[(4-methylphenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylmethyl]aniline is Cc1ccc(S(=O)(=O)Cc2cccc(N)c2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylmethyl]aniline?
The InChIKey is WFASYTKCHJVFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-11-5-7-14(8-6-11)18(16,17)10-12-3-2-4-13(15)9-12/h2-9H,10,15H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfonylmethyl]aniline?
3-[(4-methylphenyl)sulfonylmethyl]aniline has a molecular weight of 261.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 43382291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).