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

C23H39NO6S2 — CID 140637766

IUPAC5-(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
SMILESCC1CCCC(S(=O)(=O)N2CCC3CC(S(=O)(=O)C4CCC5OCCOC5C4)CCC32)C1
InChIInChI=1S/C23H39NO6S2/c1-16-3-2-4-20(13-16)32(27,28)24-10-9-17-14-18(5-7-21(17)24)31(25,26)19-6-8-22-23(15-19)30-12-11-29-22/h16-23H,2-15H2,1H3
InChIKeyZEUIMMVSGVXPRZ-UHFFFAOYSA-N
MW489.70 g/mol
LogP2.89
Rot. Bonds4

About 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

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 (PubChem CID 140637766) has the molecular formula C23H39NO6S2 and a molecular weight of 489.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID140637766
Molecular FormulaC23H39NO6S2
Molecular Weight489.70 g/mol
Exact Mass489.22
IUPAC Name5-(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
SMILESCC1CCCC(S(=O)(=O)N2CCC3CC(S(=O)(=O)C4CCC5OCCOC5C4)CCC32)C1
InChIInChI=1S/C23H39NO6S2/c1-16-3-2-4-20(13-16)32(27,28)24-10-9-17-14-18(5-7-21(17)24)31(25,26)19-6-8-22-23(15-19)30-12-11-29-22/h16-23H,2-15H2,1H3
InChIKeyZEUIMMVSGVXPRZ-UHFFFAOYSA-N
XLogP2.89
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.70
LogP ≤ 52.89
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-methylcyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole 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
N-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-3-methylcyclohexyl]-N-ethylmethanesulfonamide
CID 140637762
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
6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 140637767
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

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-methylcyclohexyl)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-methylcyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 140637766) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCC(S(=O)(=O)N2CCC3CC(S(=O)(=O)C4CCC5OCCOC5C4)CCC32)C1.
What is the InChIKey of 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?
The InChIKey is ZEUIMMVSGVXPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO6S2/c1-16-3-2-4-20(13-16)32(27,28)24-10-9-17-14-18(5-7-21(17)24)31(25,26)19-6-8-22-23(15-19)30-12-11-29-22/h16-23H,2-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 489.70 g/mol, XLogP of 2.89, 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-methylcyclohexyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 140637766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).