2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

C21H20FNO5S2 — CID 58119618

IUPAC2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)CC(=O)c1ccc(C#CC2CCCC2)c(F)c1
InChIInChI=1S/C21H20FNO5S2/c22-18-13-17(12-11-16(18)10-9-15-5-1-2-6-15)19(24)14-29(25,26)20-7-3-4-8-21(20)30(23,27)28/h3-4,7-8,11-13,15H,1-2,5-6,14H2,(H2,23,27,28)
InChIKeyQIHKHKGWYVUCKG-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.67
Rot. Bonds5

About 2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (PubChem CID 58119618) has the molecular formula C21H20FNO5S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
PubChem CID58119618
Molecular FormulaC21H20FNO5S2
Molecular Weight449.53 g/mol
Exact Mass449.08
IUPAC Name2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)CC(=O)c1ccc(C#CC2CCCC2)c(F)c1
InChIInChI=1S/C21H20FNO5S2/c22-18-13-17(12-11-16(18)10-9-15-5-1-2-6-15)19(24)14-29(25,26)20-7-3-4-8-21(20)30(23,27)28/h3-4,7-8,11-13,15H,1-2,5-6,14H2,(H2,23,27,28)
InChIKeyQIHKHKGWYVUCKG-UHFFFAOYSA-N
XLogP2.67
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The IUPAC name of 2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (CID 58119618) is 2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is NS(=O)(=O)c1ccccc1S(=O)(=O)CC(=O)c1ccc(C#CC2CCCC2)c(F)c1.
What is the InChIKey of 2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The InChIKey is QIHKHKGWYVUCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S2/c22-18-13-17(12-11-16(18)10-9-15-5-1-2-6-15)19(24)14-29(25,26)20-7-3-4-8-21(20)30(23,27)28/h3-4,7-8,11-13,15H,1-2,5-6,14H2,(H2,23,27,28).
What are the key properties of 2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 58119618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).