2,6-dibromo-4-methylsulfonylaniline

C7H7Br2NO2S — CID 19774003

IUPAC2,6-dibromo-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C7H7Br2NO2S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
InChIKeyCNSTWVXFFAFKFG-UHFFFAOYSA-N
MW329.01 g/mol
LogP2.20
Rot. Bonds1

About 2,6-dibromo-4-methylsulfonylaniline

2,6-dibromo-4-methylsulfonylaniline (PubChem CID 19774003) has the molecular formula C7H7Br2NO2S and a molecular weight of 329.01 g/mol. Its IUPAC name is 2,6-dibromo-4-methylsulfonylaniline.

Molecular Properties

Compound Name2,6-dibromo-4-methylsulfonylaniline
PubChem CID19774003
Molecular FormulaC7H7Br2NO2S
Molecular Weight329.01 g/mol
Exact Mass326.86
IUPAC Name2,6-dibromo-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C7H7Br2NO2S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
InChIKeyCNSTWVXFFAFKFG-UHFFFAOYSA-N
XLogP2.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.01
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-methylsulfonylaniline?
The IUPAC name of 2,6-dibromo-4-methylsulfonylaniline (CID 19774003) is 2,6-dibromo-4-methylsulfonylaniline.
What is the SMILES notation for 2,6-dibromo-4-methylsulfonylaniline?
The canonical SMILES for 2,6-dibromo-4-methylsulfonylaniline is CS(=O)(=O)c1cc(Br)c(N)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-methylsulfonylaniline?
The InChIKey is CNSTWVXFFAFKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br2NO2S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3.
What are the key properties of 2,6-dibromo-4-methylsulfonylaniline?
2,6-dibromo-4-methylsulfonylaniline has a molecular weight of 329.01 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-methylsulfonylaniline is sourced from PubChem (CID 19774003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).