4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline

C15H16BrNO2S — CID 81206936

IUPAC4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
SMILESCc1ccc(C)c(CS(=O)(=O)c2cc(Br)ccc2N)c1
InChIInChI=1S/C15H16BrNO2S/c1-10-3-4-11(2)12(7-10)9-20(18,19)15-8-13(16)5-6-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyWICRBMJOAIYELW-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.62
Rot. Bonds3

About 4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline

4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline (PubChem CID 81206936) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
PubChem CID81206936
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
SMILESCc1ccc(C)c(CS(=O)(=O)c2cc(Br)ccc2N)c1
InChIInChI=1S/C15H16BrNO2S/c1-10-3-4-11(2)12(7-10)9-20(18,19)15-8-13(16)5-6-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyWICRBMJOAIYELW-UHFFFAOYSA-N
XLogP3.62
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.62
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

2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
(2,5-dimethylphenyl)methanesulfonamide
CID 69226384
4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
CID 81207755
4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline
CID 81207747
3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185154
2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81183316
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline?
The IUPAC name of 4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline (CID 81206936) is 4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline is Cc1ccc(C)c(CS(=O)(=O)c2cc(Br)ccc2N)c1.
What is the InChIKey of 4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline?
The InChIKey is WICRBMJOAIYELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-10-3-4-11(2)12(7-10)9-20(18,19)15-8-13(16)5-6-14(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline?
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline has a molecular weight of 354.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81206936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).