2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide

C12H12F3NO2S — CID 115650481

IUPAC2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3NO2S/c1-3-5-9(4-2)16-19(17,18)12-10(14)6-8(13)7-11(12)15/h1,6-7,9,16H,4-5H2,2H3
InChIKeyFUXKBBFUBNCVBC-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.18
Rot. Bonds5

About 2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide

2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide (PubChem CID 115650481) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide
PubChem CID115650481
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3NO2S/c1-3-5-9(4-2)16-19(17,18)12-10(14)6-8(13)7-11(12)15/h1,6-7,9,16H,4-5H2,2H3
InChIKeyFUXKBBFUBNCVBC-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide
CID 115650539
2-[(2,4,6-trifluorophenyl)sulfonylamino]butanoic acid
CID 54881567
methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate
CID 103835888
3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
CID 115650580
2-amino-5-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 113476917
N-hex-5-yn-3-yl-2,5-dimethylbenzenesulfonamide
CID 115650518
N-hex-5-yn-3-yl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 115901958
5-bromo-N-hex-5-yn-3-ylpyridine-3-sulfonamide
CID 115650475
2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide
CID 115650520
N-hex-5-yn-3-yl-5-methylthiophene-2-sulfonamide
CID 115650486
5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 113476920
4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide
CID 115650461

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide?
The IUPAC name of 2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide (CID 115650481) is 2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide is C#CCC(CC)NS(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide?
The InChIKey is FUXKBBFUBNCVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c1-3-5-9(4-2)16-19(17,18)12-10(14)6-8(13)7-11(12)15/h1,6-7,9,16H,4-5H2,2H3.
What are the key properties of 2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide?
2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide has a molecular weight of 291.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 115650481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).