3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide

C13H12BrFN2O2S — CID 43805827

IUPAC3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide
SMILESCc1ccc(Br)cc1NS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-8-2-3-9(14)6-13(8)17-20(18,19)10-4-5-11(15)12(16)7-10/h2-7,17H,16H2,1H3
InChIKeyNKYDAYJUNIMBGG-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.28
Rot. Bonds3

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

3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide (PubChem CID 43805827) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide
PubChem CID43805827
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide
SMILESCc1ccc(Br)cc1NS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-8-2-3-9(14)6-13(8)17-20(18,19)10-4-5-11(15)12(16)7-10/h2-7,17H,16H2,1H3
InChIKeyNKYDAYJUNIMBGG-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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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide (CID 43805827) is 3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide is Cc1ccc(Br)cc1NS(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide?
The InChIKey is NKYDAYJUNIMBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-8-2-3-9(14)6-13(8)17-20(18,19)10-4-5-11(15)12(16)7-10/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide?
3-amino-N-(5-bromo-2-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-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 43805827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).