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

C22H37NO6S2 — CID 140637760

IUPAC5-(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
SMILESO=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CCCCC2)C1)C1CCC2OCCOC2C1
InChIInChI=1S/C22H37NO6S2/c24-30(25,19-7-9-21-22(15-19)29-13-12-28-21)18-6-8-20-16(14-18)10-11-23(20)31(26,27)17-4-2-1-3-5-17/h16-22H,1-15H2
InChIKeyFZCHGQKSZFTZBQ-UHFFFAOYSA-N
MW475.67 g/mol
LogP2.64
Rot. Bonds4

About 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

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 (PubChem CID 140637760) 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)-1-cyclohexylsulfonyl-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-cyclohexylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID140637760
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)-1-cyclohexylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CCCCC2)C1)C1CCC2OCCOC2C1
InChIInChI=1S/C22H37NO6S2/c24-30(25,19-7-9-21-22(15-19)29-13-12-28-21)18-6-8-20-16(14-18)10-11-23(20)31(26,27)17-4-2-1-3-5-17/h16-22H,1-15H2
InChIKeyFZCHGQKSZFTZBQ-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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-cyclohexylsulfonyl-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-cyclohexylsulfonyl-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-cyclohexylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 140637760) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CCCCC2)C1)C1CCC2OCCOC2C1.
What is the InChIKey of 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?
The InChIKey is FZCHGQKSZFTZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6S2/c24-30(25,19-7-9-21-22(15-19)29-13-12-28-21)18-6-8-20-16(14-18)10-11-23(20)31(26,27)17-4-2-1-3-5-17/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)-1-cyclohexylsulfonyl-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-cyclohexylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 475.67 g/mol, XLogP of 2.64, 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-cyclohexylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 140637760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).