5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

C23H17F2NO5S — CID 67531872

IUPAC5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(c2ccc(F)c(F)c2)c2ccc(S(=O)(=O)c3ccccc3)cc2C12OCCCO2
InChIInChI=1S/C23H17F2NO5S/c24-19-9-7-15(13-20(19)25)26-21-10-8-17(32(28,29)16-5-2-1-3-6-16)14-18(21)23(22(26)27)30-11-4-12-31-23/h1-3,5-10,13-14H,4,11-12H2
InChIKeyCXGGFOGCYVFWGR-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.07
Rot. Bonds3

About 5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 67531872) has the molecular formula C23H17F2NO5S and a molecular weight of 457.45 g/mol. Its IUPAC name is 5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID67531872
Molecular FormulaC23H17F2NO5S
Molecular Weight457.45 g/mol
Exact Mass457.08
IUPAC Name5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(c2ccc(F)c(F)c2)c2ccc(S(=O)(=O)c3ccccc3)cc2C12OCCCO2
InChIInChI=1S/C23H17F2NO5S/c24-19-9-7-15(13-20(19)25)26-21-10-8-17(32(28,29)16-5-2-1-3-6-16)14-18(21)23(22(26)27)30-11-4-12-31-23/h1-3,5-10,13-14H,4,11-12H2
InChIKeyCXGGFOGCYVFWGR-UHFFFAOYSA-N
XLogP4.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 67531872) is 5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(c2ccc(F)c(F)c2)c2ccc(S(=O)(=O)c3ccccc3)cc2C12OCCCO2.
What is the InChIKey of 5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is CXGGFOGCYVFWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO5S/c24-19-9-7-15(13-20(19)25)26-21-10-8-17(32(28,29)16-5-2-1-3-6-16)14-18(21)23(22(26)27)30-11-4-12-31-23/h1-3,5-10,13-14H,4,11-12H2.
What are the key properties of 5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 457.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(benzenesulfonyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 67531872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).