4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide

C11H12FNO2S — CID 2807203

IUPAC4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO2S/c1-4-11(2,3)13-16(14,15)10-7-5-9(12)6-8-10/h1,5-8,13H,2-3H3
InChIKeyQBGOTCFVIMXIQY-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.52
Rot. Bonds3

About 4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide

4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide (PubChem CID 2807203) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
PubChem CID2807203
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO2S/c1-4-11(2,3)13-16(14,15)10-7-5-9(12)6-8-10/h1,5-8,13H,2-3H3
InChIKeyQBGOTCFVIMXIQY-UHFFFAOYSA-N
XLogP1.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide (CID 2807203) is 4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide is C#CC(C)(C)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The InChIKey is QBGOTCFVIMXIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-4-11(2,3)13-16(14,15)10-7-5-9(12)6-8-10/h1,5-8,13H,2-3H3.
What are the key properties of 4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide has a molecular weight of 241.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide is sourced from PubChem (CID 2807203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).