3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide

C13H12BrFN2O2S — CID 107590908

IUPAC3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide
SMILESCc1cc(F)c(Br)cc1NS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-8-5-12(15)11(14)7-13(8)17-20(18,19)10-4-2-3-9(16)6-10/h2-7,17H,16H2,1H3
InChIKeyGXFFAKYISXSSCA-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.28
Rot. Bonds3

About 3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide

3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide (PubChem CID 107590908) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide
PubChem CID107590908
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide
SMILESCc1cc(F)c(Br)cc1NS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-8-5-12(15)11(14)7-13(8)17-20(18,19)10-4-2-3-9(16)6-10/h2-7,17H,16H2,1H3
InChIKeyGXFFAKYISXSSCA-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-N-(5-bromo-4-fluoro-2-methylphenyl)-5-methylbenzenesulfonamide
CID 107590901
3-amino-N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 16790210
N-(5-bromo-4-fluoro-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 103223902
2-amino-5-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide
CID 107590884
2-amino-4-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide
CID 107590903
N-(5-amino-2-fluorophenyl)-3-methylbenzenesulfonamide
CID 16773976
3-amino-N-(4-methyl-3-pyridinyl)benzenesulfonamide
CID 55201115
N-(5-amino-2-methylphenyl)-3,4-difluorobenzenesulfonamide
CID 43167025
N-(5-amino-2-bromo-4-methylphenyl)-3-bromobenzenesulfonamide
CID 104814612
3-amino-N-(3-chloro-2-methylphenyl)benzenesulfonamide
CID 18070649
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 107593575
N-[5-(benzenesulfonamido)-4-fluoro-2-methylphenyl]benzenesulfonamide
CID 19431161

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide (CID 107590908) is 3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide is Cc1cc(F)c(Br)cc1NS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide?
The InChIKey is GXFFAKYISXSSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-8-5-12(15)11(14)7-13(8)17-20(18,19)10-4-2-3-9(16)6-10/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide?
3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide 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-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 107590908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).