3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide

C13H12BrFN2O2S — CID 107581716

IUPAC3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide
SMILESCc1cc(Br)cc(NS(=O)(=O)c2ccc(F)c(N)c2)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-8-4-9(14)6-10(5-8)17-20(18,19)11-2-3-12(15)13(16)7-11/h2-7,17H,16H2,1H3
InChIKeyYXMSHCYITZMUHF-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.28
Rot. Bonds3

About 3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide

3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide (PubChem CID 107581716) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide
PubChem CID107581716
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide
SMILESCc1cc(Br)cc(NS(=O)(=O)c2ccc(F)c(N)c2)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-8-4-9(14)6-10(5-8)17-20(18,19)11-2-3-12(15)13(16)7-11/h2-7,17H,16H2,1H3
InChIKeyYXMSHCYITZMUHF-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

3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 29298458
3-amino-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide
CID 104775518
3-amino-N-(3,5-dimethylphenyl)-4-hydroxybenzenesulfonamide
CID 30053987
3-amino-N-(2-bromo-4,6-difluorophenyl)-4-fluorobenzenesulfonamide
CID 43168233
3-(aminomethyl)-N-(3,5-dimethylphenyl)-4-fluorobenzenesulfonamide
CID 28716951
N-(2-amino-4,6-dibromophenyl)-3,4-difluorobenzenesulfonamide
CID 43550660
3-amino-4-bromo-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 115328714
3-amino-4-fluoro-N-(4-propylphenyl)benzenesulfonamide
CID 43378598
4-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbenzenesulfonamide
CID 82859346
N-(3-bromo-5-methylphenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107584266
3-amino-N-(2-bromo-5-chlorophenyl)-4-fluorobenzenesulfonamide
CID 81262729
N-(3-bromo-5-methylphenyl)-2-hydrazinylpyridine-4-sulfonamide
CID 107584202

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide (CID 107581716) is 3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide is Cc1cc(Br)cc(NS(=O)(=O)c2ccc(F)c(N)c2)c1.
What is the InChIKey of 3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide?
The InChIKey is YXMSHCYITZMUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-8-4-9(14)6-10(5-8)17-20(18,19)11-2-3-12(15)13(16)7-11/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide?
3-amino-N-(3-bromo-5-methylphenyl)-4-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 3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 107581716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).