2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline

C13H11BrFNO2S — CID 55119579

IUPAC2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H11BrFNO2S/c14-10-2-1-3-12(7-10)19(17,18)8-9-6-11(15)4-5-13(9)16/h1-7H,8,16H2
InChIKeyAUGVELUAOAOLBH-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.14
Rot. Bonds3

About 2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline

2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline (PubChem CID 55119579) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
PubChem CID55119579
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H11BrFNO2S/c14-10-2-1-3-12(7-10)19(17,18)8-9-6-11(15)4-5-13(9)16/h1-7H,8,16H2
InChIKeyAUGVELUAOAOLBH-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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Related Compounds

4-bromo-2-chloro-1-[(3-fluorophenyl)sulfonylmethyl]benzene
CID 115684180
4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187894
3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 62805699
4-fluoro-2-(thiophen-2-ylsulfonylmethyl)aniline
CID 43444040
3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline
CID 114350191
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 114382135
2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline
CID 62804254
3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile
CID 64692867
[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486162
2-(3-bromophenyl)sulfonyl-1-(2,5-difluorophenyl)ethanone
CID 64637514
3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 81183627

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline?
The IUPAC name of 2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline (CID 55119579) is 2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline?
The canonical SMILES for 2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline is Nc1ccc(F)cc1CS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline?
The InChIKey is AUGVELUAOAOLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c14-10-2-1-3-12(7-10)19(17,18)8-9-6-11(15)4-5-13(9)16/h1-7H,8,16H2.
What are the key properties of 2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline?
2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline 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 2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline is sourced from PubChem (CID 55119579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).