5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline

C13H10BrClFNO2S — CID 107889514

IUPAC5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline
SMILESNc1cc(Br)ccc1S(=O)(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H10BrClFNO2S/c14-9-2-4-13(12(17)6-9)20(18,19)7-8-1-3-10(15)11(16)5-8/h1-6H,7,17H2
InChIKeyWAAGJJGOWFDOEN-UHFFFAOYSA-N
MW378.65 g/mol
LogP3.80
Rot. Bonds3

About 5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline

5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline (PubChem CID 107889514) has the molecular formula C13H10BrClFNO2S and a molecular weight of 378.65 g/mol. Its IUPAC name is 5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline
PubChem CID107889514
Molecular FormulaC13H10BrClFNO2S
Molecular Weight378.65 g/mol
Exact Mass376.93
IUPAC Name5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline
SMILESNc1cc(Br)ccc1S(=O)(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H10BrClFNO2S/c14-9-2-4-13(12(17)6-9)20(18,19)7-8-1-3-10(15)11(16)5-8/h1-6H,7,17H2
InChIKeyWAAGJJGOWFDOEN-UHFFFAOYSA-N
XLogP3.80
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.65
LogP ≤ 53.80
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

5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline
CID 107885871
5-bromo-2-[(3,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185457
5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline
CID 81184753
3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042425
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107889459
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
1-(2-amino-5-bromophenyl)-2-(4-chloro-3-fluorophenyl)ethanol
CID 107884341
4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline?
The IUPAC name of 5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline (CID 107889514) is 5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline?
The canonical SMILES for 5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline is Nc1cc(Br)ccc1S(=O)(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline?
The InChIKey is WAAGJJGOWFDOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO2S/c14-9-2-4-13(12(17)6-9)20(18,19)7-8-1-3-10(15)11(16)5-8/h1-6H,7,17H2.
What are the key properties of 5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline?
5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline has a molecular weight of 378.65 g/mol, XLogP of 3.80, 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-chloro-3-fluorophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 107889514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).