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

C24H18F3NO5S — CID 67533023

IUPAC5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(c2ccccc2C(F)(F)F)c2ccc(S(=O)(=O)c3ccccc3)cc2C12OCCCO2
InChIInChI=1S/C24H18F3NO5S/c25-24(26,27)18-9-4-5-10-20(18)28-21-12-11-17(34(30,31)16-7-2-1-3-8-16)15-19(21)23(22(28)29)32-13-6-14-33-23/h1-5,7-12,15H,6,13-14H2
InChIKeyBOYRLHRAGSERMH-UHFFFAOYSA-N
MW489.47 g/mol
LogP4.81
Rot. Bonds3

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

5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 67533023) has the molecular formula C24H18F3NO5S and a molecular weight of 489.47 g/mol. Its IUPAC name is 5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID67533023
Molecular FormulaC24H18F3NO5S
Molecular Weight489.47 g/mol
Exact Mass489.09
IUPAC Name5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(c2ccccc2C(F)(F)F)c2ccc(S(=O)(=O)c3ccccc3)cc2C12OCCCO2
InChIInChI=1S/C24H18F3NO5S/c25-24(26,27)18-9-4-5-10-20(18)28-21-12-11-17(34(30,31)16-7-2-1-3-8-16)15-19(21)23(22(28)29)32-13-6-14-33-23/h1-5,7-12,15H,6,13-14H2
InChIKeyBOYRLHRAGSERMH-UHFFFAOYSA-N
XLogP4.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 67533023) is 5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(c2ccccc2C(F)(F)F)c2ccc(S(=O)(=O)c3ccccc3)cc2C12OCCCO2.
What is the InChIKey of 5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is BOYRLHRAGSERMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5S/c25-24(26,27)18-9-4-5-10-20(18)28-21-12-11-17(34(30,31)16-7-2-1-3-8-16)15-19(21)23(22(28)29)32-13-6-14-33-23/h1-5,7-12,15H,6,13-14H2.
What are the key properties of 5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 489.47 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(benzenesulfonyl)-1'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 67533023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).