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

C22H36FNO6S2 — CID 140637761

IUPAC5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(3-fluorocyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CCCC(F)C2)C1)C1CCC2OCCOC2C1
InChIInChI=1S/C22H36FNO6S2/c23-16-2-1-3-19(13-16)32(27,28)24-9-8-15-12-17(4-6-20(15)24)31(25,26)18-5-7-21-22(14-18)30-11-10-29-21/h15-22H,1-14H2
InChIKeyXRGJELLOQPOMHZ-UHFFFAOYSA-N
MW493.66 g/mol
LogP2.59
Rot. Bonds4

About 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(3-fluorocyclohexyl)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-(3-fluorocyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 140637761) has the molecular formula C22H36FNO6S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(3-fluorocyclohexyl)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-(3-fluorocyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID140637761
Molecular FormulaC22H36FNO6S2
Molecular Weight493.66 g/mol
Exact Mass493.20
IUPAC Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(3-fluorocyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CCCC(F)C2)C1)C1CCC2OCCOC2C1
InChIInChI=1S/C22H36FNO6S2/c23-16-2-1-3-19(13-16)32(27,28)24-9-8-15-12-17(4-6-20(15)24)31(25,26)18-5-7-21-22(14-18)30-11-10-29-21/h15-22H,1-14H2
InChIKeyXRGJELLOQPOMHZ-UHFFFAOYSA-N
XLogP2.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 52.59
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-(3-fluorocyclohexyl)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-(3-fluorocyclohexyl)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-(3-fluorocyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 140637761) is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(3-fluorocyclohexyl)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-(3-fluorocyclohexyl)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-(3-fluorocyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is O=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CCCC(F)C2)C1)C1CCC2OCCOC2C1.
What is the InChIKey of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(3-fluorocyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is XRGJELLOQPOMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FNO6S2/c23-16-2-1-3-19(13-16)32(27,28)24-9-8-15-12-17(4-6-20(15)24)31(25,26)18-5-7-21-22(14-18)30-11-10-29-21/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-(3-fluorocyclohexyl)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-(3-fluorocyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 493.66 g/mol, XLogP of 2.59, 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-(3-fluorocyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 140637761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).