5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C22H37NO6S2 — CID 140637769

IUPAC5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESO=S(=O)(C1CCC2CN(S(=O)(=O)C3CCCCC3)CC2C1)C1CCC2OCCOC2C1
InChIInChI=1S/C22H37NO6S2/c24-30(25,20-8-9-21-22(13-20)29-11-10-28-21)19-7-6-16-14-23(15-17(16)12-19)31(26,27)18-4-2-1-3-5-18/h16-22H,1-15H2
InChIKeyYWTJJTVVISCTJB-UHFFFAOYSA-N
MW475.67 g/mol
LogP2.50
Rot. Bonds4

About 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 140637769) has the molecular formula C22H37NO6S2 and a molecular weight of 475.67 g/mol. Its IUPAC name is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID140637769
Molecular FormulaC22H37NO6S2
Molecular Weight475.67 g/mol
Exact Mass475.21
IUPAC Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESO=S(=O)(C1CCC2CN(S(=O)(=O)C3CCCCC3)CC2C1)C1CCC2OCCOC2C1
InChIInChI=1S/C22H37NO6S2/c24-30(25,20-8-9-21-22(13-20)29-11-10-28-21)19-7-6-16-14-23(15-17(16)12-19)31(26,27)18-4-2-1-3-5-18/h16-22H,1-15H2
InChIKeyYWTJJTVVISCTJB-UHFFFAOYSA-N
XLogP2.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 52.50
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)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

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
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
5-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-4,6-difluoro-1-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 140637771
5-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 140637755
(2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 140637756
5-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 140637757
5-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 140637759
5-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclohexylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 140637760
5-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-ethylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 140637765
5-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(3-methylcyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 140637766
5-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-propan-2-ylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 140637768
5-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 140637770

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)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 140637769) is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is O=S(=O)(C1CCC2CN(S(=O)(=O)C3CCCCC3)CC2C1)C1CCC2OCCOC2C1.
What is the InChIKey of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is YWTJJTVVISCTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6S2/c24-30(25,20-8-9-21-22(13-20)29-11-10-28-21)19-7-6-16-14-23(15-17(16)12-19)31(26,27)18-4-2-1-3-5-18/h16-22H,1-15H2.
What are the key properties of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 475.67 g/mol, XLogP of 2.50, 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)-2-cyclohexylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 140637769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).