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

C13H10BrClFNO2S — CID 103042425

IUPAC3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)Cc2ccc(F)c(Cl)c2)c(Br)c1
InChIInChI=1S/C13H10BrClFNO2S/c14-10-6-9(17)2-4-13(10)20(18,19)7-8-1-3-12(16)11(15)5-8/h1-6H,7,17H2
InChIKeyICLXNFXKYGRGCO-UHFFFAOYSA-N
MW378.65 g/mol
LogP3.80
Rot. Bonds3

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

3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline (PubChem CID 103042425) has the molecular formula C13H10BrClFNO2S and a molecular weight of 378.65 g/mol. Its IUPAC name is 3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
PubChem CID103042425
Molecular FormulaC13H10BrClFNO2S
Molecular Weight378.65 g/mol
Exact Mass376.93
IUPAC Name3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)Cc2ccc(F)c(Cl)c2)c(Br)c1
InChIInChI=1S/C13H10BrClFNO2S/c14-10-6-9(17)2-4-13(10)20(18,19)7-8-1-3-12(16)11(15)5-8/h1-6H,7,17H2
InChIKeyICLXNFXKYGRGCO-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

3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
3-chloro-4-[(4-fluorophenyl)methylsulfonyl]aniline
CID 81182049
4-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-3-chloroaniline
CID 106273406
4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
CID 81184857
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
CID 103042395
5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline
CID 107889514
3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
CID 82834024
3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline
CID 107885871
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102880035

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline?
The IUPAC name of 3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline (CID 103042425) is 3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline is Nc1ccc(S(=O)(=O)Cc2ccc(F)c(Cl)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline?
The InChIKey is ICLXNFXKYGRGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO2S/c14-10-6-9(17)2-4-13(10)20(18,19)7-8-1-3-12(16)11(15)5-8/h1-6H,7,17H2.
What are the key properties of 3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline?
3-bromo-4-[(3-chloro-4-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 3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 103042425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).