3-[(3-methylphenyl)methylsulfonyl]aniline

C14H15NO2S — CID 81180300

IUPAC3-[(3-methylphenyl)methylsulfonyl]aniline
SMILESCc1cccc(CS(=O)(=O)c2cccc(N)c2)c1
InChIInChI=1S/C14H15NO2S/c1-11-4-2-5-12(8-11)10-18(16,17)14-7-3-6-13(15)9-14/h2-9H,10,15H2,1H3
InChIKeyJTTCHTQKUGEYTH-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.55
Rot. Bonds3

About 3-[(3-methylphenyl)methylsulfonyl]aniline

3-[(3-methylphenyl)methylsulfonyl]aniline (PubChem CID 81180300) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfonyl]aniline
PubChem CID81180300
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-[(3-methylphenyl)methylsulfonyl]aniline
SMILESCc1cccc(CS(=O)(=O)c2cccc(N)c2)c1
InChIInChI=1S/C14H15NO2S/c1-11-4-2-5-12(8-11)10-18(16,17)14-7-3-6-13(15)9-14/h2-9H,10,15H2,1H3
InChIKeyJTTCHTQKUGEYTH-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'}

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Related Compounds

3-[(4-methylphenyl)sulfonylmethyl]aniline
CID 43382291
3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444318
3-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43382293
4-[(3-methylphenyl)sulfonylmethyl]phenol
CID 166449787
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
2-[4-[(3-methylphenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
CID 122625459
5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline
CID 173185828
3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline
CID 114350191
5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline
CID 81176243
3-(2-ethylsulfonylethylsulfonyl)aniline
CID 81180203
3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline
CID 81180741
1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene
CID 58378906

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfonyl]aniline?
The IUPAC name of 3-[(3-methylphenyl)methylsulfonyl]aniline (CID 81180300) is 3-[(3-methylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfonyl]aniline is Cc1cccc(CS(=O)(=O)c2cccc(N)c2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfonyl]aniline?
The InChIKey is JTTCHTQKUGEYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-11-4-2-5-12(8-11)10-18(16,17)14-7-3-6-13(15)9-14/h2-9H,10,15H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfonyl]aniline?
3-[(3-methylphenyl)methylsulfonyl]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-[(3-methylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81180300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).