3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline

C13H11BrFNO2S — CID 54918416

IUPAC3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline
SMILESNc1ccc(CS(=O)(=O)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C13H11BrFNO2S/c14-13-7-11(16)4-1-9(13)8-19(17,18)12-5-2-10(15)3-6-12/h1-7H,8,16H2
InChIKeyXYRZNGGNICETJM-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.14
Rot. Bonds3

About 3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline

3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline (PubChem CID 54918416) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline
PubChem CID54918416
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline
SMILESNc1ccc(CS(=O)(=O)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C13H11BrFNO2S/c14-13-7-11(16)4-1-9(13)8-19(17,18)12-5-2-10(15)3-6-12/h1-7H,8,16H2
InChIKeyXYRZNGGNICETJM-UHFFFAOYSA-N
XLogP3.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.14
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 3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline (CID 54918416) is 3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline is Nc1ccc(CS(=O)(=O)c2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline?
The InChIKey is XYRZNGGNICETJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c14-13-7-11(16)4-1-9(13)8-19(17,18)12-5-2-10(15)3-6-12/h1-7H,8,16H2.
What are the key properties of 3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline?
3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline has a molecular weight of 344.21 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-fluorophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 54918416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).