5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide

C12H14BrFN2O2S — CID 106223824

IUPAC5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C12H14BrFN2O2S/c1-3-5-8(4-2)16-19(17,18)12-7-11(15)10(14)6-9(12)13/h2,6-8,16H,3,5,15H2,1H3
InChIKeyQIRVGBIBWAUQJL-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.25
Rot. Bonds5

About 5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide

5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide (PubChem CID 106223824) has the molecular formula C12H14BrFN2O2S and a molecular weight of 349.23 g/mol. Its IUPAC name is 5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
PubChem CID106223824
Molecular FormulaC12H14BrFN2O2S
Molecular Weight349.23 g/mol
Exact Mass347.99
IUPAC Name5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C12H14BrFN2O2S/c1-3-5-8(4-2)16-19(17,18)12-7-11(15)10(14)6-9(12)13/h2,6-8,16H,3,5,15H2,1H3
InChIKeyQIRVGBIBWAUQJL-UHFFFAOYSA-N
XLogP2.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106223729
3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide
CID 106223806
5-amino-2-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzenesulfonamide
CID 82945297
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106228954
3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
CID 106223769
N-hex-1-yn-3-ylmethanesulfonamide
CID 106898819
5-amino-2-bromo-4-fluoro-N-(4-hydroxybutyl)benzenesulfonamide
CID 106840238
2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224222
2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898810
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471
3-[(5-amino-2-bromo-4-fluorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274915

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide (CID 106223824) is 5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide is C#CC(CCC)NS(=O)(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of 5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide?
The InChIKey is QIRVGBIBWAUQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2S/c1-3-5-8(4-2)16-19(17,18)12-7-11(15)10(14)6-9(12)13/h2,6-8,16H,3,5,15H2,1H3.
What are the key properties of 5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide?
5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide has a molecular weight of 349.23 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 106223824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).