3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide

C13H17FN2O2S — CID 106223806

IUPAC3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H17FN2O2S/c1-4-6-10(5-2)16-19(17,18)11-7-9(3)13(14)12(15)8-11/h2,7-8,10,16H,4,6,15H2,1,3H3
InChIKeyUOYGXASNLIOATK-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.80
Rot. Bonds5

About 3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide

3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide (PubChem CID 106223806) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide
PubChem CID106223806
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H17FN2O2S/c1-4-6-10(5-2)16-19(17,18)11-7-9(3)13(14)12(15)8-11/h2,7-8,10,16H,4,6,15H2,1,3H3
InChIKeyUOYGXASNLIOATK-UHFFFAOYSA-N
XLogP1.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.80
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

3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide
CID 114414737
3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
CID 115421268
3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
CID 106223769
N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 106229038
5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106223824
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 115421457
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106223729
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223680
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 115421229

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide (CID 106223806) is 3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide is C#CC(CCC)NS(=O)(=O)c1cc(C)c(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide?
The InChIKey is UOYGXASNLIOATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-4-6-10(5-2)16-19(17,18)11-7-9(3)13(14)12(15)8-11/h2,7-8,10,16H,4,6,15H2,1,3H3.
What are the key properties of 3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide?
3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide has a molecular weight of 284.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide is sourced from PubChem (CID 106223806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).