4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide

C13H12BrFN2O2S — CID 82844080

IUPAC4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-8-6-9(14)2-5-13(8)17-20(18,19)10-3-4-12(16)11(15)7-10/h2-7,17H,16H2,1H3
InChIKeyCCXHKUGMHQIUMN-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.28
Rot. Bonds3

About 4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide

4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide (PubChem CID 82844080) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide
PubChem CID82844080
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-8-6-9(14)2-5-13(8)17-20(18,19)10-3-4-12(16)11(15)7-10/h2-7,17H,16H2,1H3
InChIKeyCCXHKUGMHQIUMN-UHFFFAOYSA-N
XLogP3.28
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(5-bromo-2-methoxyphenyl)-3-fluorobenzenesulfonamide
CID 82845895
N-(4-bromo-2-methylphenyl)-3,5-difluorobenzenesulfonamide
CID 46800107
4-amino-3-bromo-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 62058293
2-amino-N-(4-bromo-2-methylphenyl)-5-fluorobenzenesulfonamide
CID 60986250
4-amino-3-fluoro-N-(3-fluoro-2-methylphenyl)benzenesulfonamide
CID 82843952
4-bromo-N-(2,4-dimethylphenyl)-3-fluorobenzenesulfonamide
CID 97161995
4-bromo-3-fluoro-N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 97161961
N-(5-bromo-2-methylphenyl)-3,4-difluorobenzenesulfonamide
CID 43806698
4-bromo-N-(4-chloro-2-methylphenyl)-3-fluorobenzenesulfonamide
CID 97161969
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 82692234
4-amino-3-fluoro-N-(2-methoxyphenyl)benzenesulfonamide
CID 82843777
N-(4-bromo-2-methylphenyl)-4-tert-butylbenzenesulfonamide
CID 22774646

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide (CID 82844080) is 4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide is Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide?
The InChIKey is CCXHKUGMHQIUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-8-6-9(14)2-5-13(8)17-20(18,19)10-3-4-12(16)11(15)7-10/h2-7,17H,16H2,1H3.
What are the key properties of 4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide?
4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide has a molecular weight of 359.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 82844080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).