2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one

C21H15F2NO5S — CID 177345483

IUPAC2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one
SMILESO=C1CCc2c1cc(-c1ccc(F)cc1F)n2S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15F2NO5S/c22-12-1-3-14(16(23)9-12)18-11-15-17(4-5-19(15)25)24(18)30(26,27)13-2-6-20-21(10-13)29-8-7-28-20/h1-3,6,9-11H,4-5,7-8H2
InChIKeyDOYKBCYXZOTZGD-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.57
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one

2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one (PubChem CID 177345483) has the molecular formula C21H15F2NO5S and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one
PubChem CID177345483
Molecular FormulaC21H15F2NO5S
Molecular Weight431.42 g/mol
Exact Mass431.06
IUPAC Name2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one
SMILESO=C1CCc2c1cc(-c1ccc(F)cc1F)n2S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15F2NO5S/c22-12-1-3-14(16(23)9-12)18-11-15-17(4-5-19(15)25)24(18)30(26,27)13-2-6-20-21(10-13)29-8-7-28-20/h1-3,6,9-11H,4-5,7-8H2
InChIKeyDOYKBCYXZOTZGD-UHFFFAOYSA-N
XLogP3.57
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one (CID 177345483) is 2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one is O=C1CCc2c1cc(-c1ccc(F)cc1F)n2S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one?
The InChIKey is DOYKBCYXZOTZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO5S/c22-12-1-3-14(16(23)9-12)18-11-15-17(4-5-19(15)25)24(18)30(26,27)13-2-6-20-21(10-13)29-8-7-28-20/h1-3,6,9-11H,4-5,7-8H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one?
2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one has a molecular weight of 431.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6-dihydrocyclopenta[b]pyrrol-4-one is sourced from PubChem (CID 177345483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).