5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

C23H36F3NO6S2 — CID 140637758

IUPAC5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CCCCC2C(F)(F)F)C1)C1CCC2OCCOC2C1
InChIInChI=1S/C23H36F3NO6S2/c24-23(25,26)18-3-1-2-4-22(18)35(30,31)27-10-9-15-13-16(5-7-19(15)27)34(28,29)17-6-8-20-21(14-17)33-12-11-32-20/h15-22H,1-14H2
InChIKeyCBMNCSMXSABJBE-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.43
Rot. Bonds4

About 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 140637758) has the molecular formula C23H36F3NO6S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID140637758
Molecular FormulaC23H36F3NO6S2
Molecular Weight543.67 g/mol
Exact Mass543.19
IUPAC Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CCCCC2C(F)(F)F)C1)C1CCC2OCCOC2C1
InChIInChI=1S/C23H36F3NO6S2/c24-23(25,26)18-3-1-2-4-22(18)35(30,31)27-10-9-15-13-16(5-7-19(15)27)34(28,29)17-6-8-20-21(14-17)33-12-11-32-20/h15-22H,1-14H2
InChIKeyCBMNCSMXSABJBE-UHFFFAOYSA-N
XLogP3.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 140637758) is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is O=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CCCCC2C(F)(F)F)C1)C1CCC2OCCOC2C1.
What is the InChIKey of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is CBMNCSMXSABJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F3NO6S2/c24-23(25,26)18-3-1-2-4-22(18)35(30,31)27-10-9-15-13-16(5-7-19(15)27)34(28,29)17-6-8-20-21(14-17)33-12-11-32-20/h15-22H,1-14H2.
What are the key properties of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 543.67 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)cyclohexyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 140637758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).