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

C19H33NO6S2 — CID 140637768

IUPAC5-(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
SMILESCC(C)S(=O)(=O)N1CCC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC21
InChIInChI=1S/C19H33NO6S2/c1-13(2)28(23,24)20-8-7-14-11-15(3-5-17(14)20)27(21,22)16-4-6-18-19(12-16)26-10-9-25-18/h13-19H,3-12H2,1-2H3
InChIKeyXOQLQRAGMLOGCI-UHFFFAOYSA-N
MW435.61 g/mol
LogP1.72
Rot. Bonds4

About 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

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 (PubChem CID 140637768) has the molecular formula C19H33NO6S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID140637768
Molecular FormulaC19H33NO6S2
Molecular Weight435.61 g/mol
Exact Mass435.17
IUPAC Name5-(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
SMILESCC(C)S(=O)(=O)N1CCC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC21
InChIInChI=1S/C19H33NO6S2/c1-13(2)28(23,24)20-8-7-14-11-15(3-5-17(14)20)27(21,22)16-4-6-18-19(12-16)26-10-9-25-18/h13-19H,3-12H2,1-2H3
InChIKeyXOQLQRAGMLOGCI-UHFFFAOYSA-N
XLogP1.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 51.72
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-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 140637768) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)S(=O)(=O)N1CCC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC21.
What is the InChIKey of 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?
The InChIKey is XOQLQRAGMLOGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO6S2/c1-13(2)28(23,24)20-8-7-14-11-15(3-5-17(14)20)27(21,22)16-4-6-18-19(12-16)26-10-9-25-18/h13-19H,3-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 435.61 g/mol, XLogP of 1.72, 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-propan-2-ylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 140637768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).