5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline

C14H14BrNO2S — CID 81184257

IUPAC5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
SMILESCc1ccc(CS(=O)(=O)c2ccc(Br)cc2N)cc1
InChIInChI=1S/C14H14BrNO2S/c1-10-2-4-11(5-3-10)9-19(17,18)14-7-6-12(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyGWQILTYUFXUEJT-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.31
Rot. Bonds3

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

5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline (PubChem CID 81184257) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
PubChem CID81184257
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
SMILESCc1ccc(CS(=O)(=O)c2ccc(Br)cc2N)cc1
InChIInChI=1S/C14H14BrNO2S/c1-10-2-4-11(5-3-10)9-19(17,18)14-7-6-12(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyGWQILTYUFXUEJT-UHFFFAOYSA-N
XLogP3.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.31
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-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
5-bromo-2-[(3,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185457
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314
5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline
CID 107889514
4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 115382215
4-[(2-amino-4-methylphenyl)sulfonylmethyl]benzamide
CID 81184173
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline
CID 81207747
2-bromo-5-[(4-methylphenyl)sulfonylmethyl]aniline
CID 115558413
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline?
The IUPAC name of 5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline (CID 81184257) is 5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline is Cc1ccc(CS(=O)(=O)c2ccc(Br)cc2N)cc1.
What is the InChIKey of 5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline?
The InChIKey is GWQILTYUFXUEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-10-2-4-11(5-3-10)9-19(17,18)14-7-6-12(15)8-13(14)16/h2-8H,9,16H2,1H3.
What are the key properties of 5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline?
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline has a molecular weight of 340.24 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81184257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).