2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

C21H19F2NO5S2 — CID 58119570

IUPAC2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)CC(=O)c1c(F)cc(C#CC2CCCC2)cc1F
InChIInChI=1S/C21H19F2NO5S2/c22-16-11-15(10-9-14-5-1-2-6-14)12-17(23)21(16)18(25)13-30(26,27)19-7-3-4-8-20(19)31(24,28)29/h3-4,7-8,11-12,14H,1-2,5-6,13H2,(H2,24,28,29)
InChIKeyJLQZNDHDWZVDFY-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.81
Rot. Bonds5

About 2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (PubChem CID 58119570) has the molecular formula C21H19F2NO5S2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
PubChem CID58119570
Molecular FormulaC21H19F2NO5S2
Molecular Weight467.52 g/mol
Exact Mass467.07
IUPAC Name2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)CC(=O)c1c(F)cc(C#CC2CCCC2)cc1F
InChIInChI=1S/C21H19F2NO5S2/c22-16-11-15(10-9-14-5-1-2-6-14)12-17(23)21(16)18(25)13-30(26,27)19-7-3-4-8-20(19)31(24,28)29/h3-4,7-8,11-12,14H,1-2,5-6,13H2,(H2,24,28,29)
InChIKeyJLQZNDHDWZVDFY-UHFFFAOYSA-N
XLogP2.81
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.81
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)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The IUPAC name of 2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (CID 58119570) is 2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is NS(=O)(=O)c1ccccc1S(=O)(=O)CC(=O)c1c(F)cc(C#CC2CCCC2)cc1F.
What is the InChIKey of 2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The InChIKey is JLQZNDHDWZVDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5S2/c22-16-11-15(10-9-14-5-1-2-6-14)12-17(23)21(16)18(25)13-30(26,27)19-7-3-4-8-20(19)31(24,28)29/h3-4,7-8,11-12,14H,1-2,5-6,13H2,(H2,24,28,29).
What are the key properties of 2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
2-[2-[4-(2-cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide has a molecular weight of 467.52 g/mol, XLogP of 2.81, 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)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 58119570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).