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

C18H31NO6S2 — CID 140637767

IUPAC6-(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
SMILESCS(=O)(=O)N1CCCC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC21
InChIInChI=1S/C18H31NO6S2/c1-26(20,21)19-8-2-3-13-11-14(4-6-16(13)19)27(22,23)15-5-7-17-18(12-15)25-10-9-24-17/h13-18H,2-12H2,1H3
InChIKeyCSBALSWVYGEDIM-UHFFFAOYSA-N
MW421.58 g/mol
LogP1.33
Rot. Bonds3

About 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

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 (PubChem CID 140637767) has the molecular formula C18H31NO6S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID140637767
Molecular FormulaC18H31NO6S2
Molecular Weight421.58 g/mol
Exact Mass421.16
IUPAC Name6-(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
SMILESCS(=O)(=O)N1CCCC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC21
InChIInChI=1S/C18H31NO6S2/c1-26(20,21)19-8-2-3-13-11-14(4-6-16(13)19)27(22,23)15-5-7-17-18(12-15)25-10-9-24-17/h13-18H,2-12H2,1H3
InChIKeyCSBALSWVYGEDIM-UHFFFAOYSA-N
XLogP1.33
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CCCC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC21.
What is the InChIKey of 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?
The InChIKey is CSBALSWVYGEDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6S2/c1-26(20,21)19-8-2-3-13-11-14(4-6-16(13)19)27(22,23)15-5-7-17-18(12-15)25-10-9-24-17/h13-18H,2-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 421.58 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140637767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).