2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide

C12H15FN2O2S — CID 106223729

IUPAC2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cccc(F)c1N
InChIInChI=1S/C12H15FN2O2S/c1-3-6-9(4-2)15-18(16,17)11-8-5-7-10(13)12(11)14/h2,5,7-9,15H,3,6,14H2,1H3
InChIKeyIYNBVVTZQCNMPH-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.49
Rot. Bonds5

About 2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide

2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide (PubChem CID 106223729) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
PubChem CID106223729
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cccc(F)c1N
InChIInChI=1S/C12H15FN2O2S/c1-3-6-9(4-2)15-18(16,17)11-8-5-7-10(13)12(11)14/h2,5,7-9,15H,3,6,14H2,1H3
InChIKeyIYNBVVTZQCNMPH-UHFFFAOYSA-N
XLogP1.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.49
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

5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106223824
2-amino-3-fluoro-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 106113489
2-amino-3-fluoro-N-[1-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 62057730
3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide
CID 106223806
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide
CID 114160694
N-hex-1-yn-3-ylmethanesulfonamide
CID 106898819
2-[(2-amino-3-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 106343813
1-(2-amino-3-fluorophenyl)sulfonyl-3-propylurea
CID 116645823
3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898891
2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898671
N-hex-1-yn-3-yl-5-methylthiophene-2-sulfonamide
CID 106898897

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide (CID 106223729) is 2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide is C#CC(CCC)NS(=O)(=O)c1cccc(F)c1N.
What is the InChIKey of 2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide?
The InChIKey is IYNBVVTZQCNMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-3-6-9(4-2)15-18(16,17)11-8-5-7-10(13)12(11)14/h2,5,7-9,15H,3,6,14H2,1H3.
What are the key properties of 2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide?
2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide has a molecular weight of 270.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 106223729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).