4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide

C15H12FNO2S — CID 169102934

IUPAC4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(F)cc1C#Cc1ccccc1
InChIInChI=1S/C15H12FNO2S/c1-17-20(18,19)15-10-9-14(16)11-13(15)8-7-12-5-3-2-4-6-12/h2-6,9-11,17H,1H3
InChIKeyDEPRWULTFGOMDK-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.13
Rot. Bonds2

About 4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide

4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide (PubChem CID 169102934) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide
PubChem CID169102934
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(F)cc1C#Cc1ccccc1
InChIInChI=1S/C15H12FNO2S/c1-17-20(18,19)15-10-9-14(16)11-13(15)8-7-12-5-3-2-4-6-12/h2-6,9-11,17H,1H3
InChIKeyDEPRWULTFGOMDK-UHFFFAOYSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.13
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-methyl-2-(2-phenylethynyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide (CID 169102934) is 4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide is CNS(=O)(=O)c1ccc(F)cc1C#Cc1ccccc1.
What is the InChIKey of 4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide?
The InChIKey is DEPRWULTFGOMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c1-17-20(18,19)15-10-9-14(16)11-13(15)8-7-12-5-3-2-4-6-12/h2-6,9-11,17H,1H3.
What are the key properties of 4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide?
4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide has a molecular weight of 289.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-2-(2-phenylethynyl)benzenesulfonamide is sourced from PubChem (CID 169102934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).