5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline

C13H10BrF2NO2S — CID 81184753

IUPAC5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline
SMILESNc1cc(Br)ccc1S(=O)(=O)Cc1cccc(F)c1F
InChIInChI=1S/C13H10BrF2NO2S/c14-9-4-5-12(11(17)6-9)20(18,19)7-8-2-1-3-10(15)13(8)16/h1-6H,7,17H2
InChIKeyUUXGEQLBVKYTKP-UHFFFAOYSA-N
MW362.20 g/mol
LogP3.28
Rot. Bonds3

About 5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline

5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline (PubChem CID 81184753) has the molecular formula C13H10BrF2NO2S and a molecular weight of 362.20 g/mol. Its IUPAC name is 5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline
PubChem CID81184753
Molecular FormulaC13H10BrF2NO2S
Molecular Weight362.20 g/mol
Exact Mass360.96
IUPAC Name5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline
SMILESNc1cc(Br)ccc1S(=O)(=O)Cc1cccc(F)c1F
InChIInChI=1S/C13H10BrF2NO2S/c14-9-4-5-12(11(17)6-9)20(18,19)7-8-2-1-3-10(15)13(8)16/h1-6H,7,17H2
InChIKeyUUXGEQLBVKYTKP-UHFFFAOYSA-N
XLogP3.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 53.28
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

2-[(2,3-difluorophenyl)methylsulfonyl]aniline
CID 61366847
5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline
CID 107889514
3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120201
1,2-difluoro-3-(methylsulfonylmethyl)benzene
CID 2761430
5-bromo-2-[(3,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185457
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 103110634
1-(5-bromo-2-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 115839557
2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline
CID 81192579
4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 115984741
4-bromo-N-[(2,3-difluorophenyl)methyl]-2-fluoroaniline
CID 43658804

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline?
The IUPAC name of 5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline (CID 81184753) is 5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline?
The canonical SMILES for 5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline is Nc1cc(Br)ccc1S(=O)(=O)Cc1cccc(F)c1F.
What is the InChIKey of 5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline?
The InChIKey is UUXGEQLBVKYTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO2S/c14-9-4-5-12(11(17)6-9)20(18,19)7-8-2-1-3-10(15)13(8)16/h1-6H,7,17H2.
What are the key properties of 5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline?
5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline has a molecular weight of 362.20 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81184753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).