4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline

C17H21NO2S — CID 81192384

IUPAC4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
SMILESCc1cc(C)c(CS(=O)(=O)c2cc(N)ccc2C)c(C)c1
InChIInChI=1S/C17H21NO2S/c1-11-7-13(3)16(14(4)8-11)10-21(19,20)17-9-15(18)6-5-12(17)2/h5-9H,10,18H2,1-4H3
InChIKeyVBZUQGBHFIQIQP-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.48
Rot. Bonds3

About 4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline

4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline (PubChem CID 81192384) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
PubChem CID81192384
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
SMILESCc1cc(C)c(CS(=O)(=O)c2cc(N)ccc2C)c(C)c1
InChIInChI=1S/C17H21NO2S/c1-11-7-13(3)16(14(4)8-11)10-21(19,20)17-9-15(18)6-5-12(17)2/h5-9H,10,18H2,1-4H3
InChIKeyVBZUQGBHFIQIQP-UHFFFAOYSA-N
XLogP3.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.48
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

4-methyl-3-propylsulfonylaniline
CID 62589386
4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192768
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
CID 81191026
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
CID 81190784
3-(cyclopropylmethoxymethylsulfonyl)-4-methylaniline
CID 106931523
3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline
CID 81190186
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81202555
4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
CID 81190620

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
The IUPAC name of 4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline (CID 81192384) is 4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline is Cc1cc(C)c(CS(=O)(=O)c2cc(N)ccc2C)c(C)c1.
What is the InChIKey of 4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
The InChIKey is VBZUQGBHFIQIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-11-7-13(3)16(14(4)8-11)10-21(19,20)17-9-15(18)6-5-12(17)2/h5-9H,10,18H2,1-4H3.
What are the key properties of 4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline has a molecular weight of 303.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81192384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).