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

C18H31NO6S2 — CID 140637770

IUPAC5-(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
SMILESCCS(=O)(=O)N1CCC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC21
InChIInChI=1S/C18H31NO6S2/c1-2-26(20,21)19-8-7-13-11-14(3-5-16(13)19)27(22,23)15-4-6-17-18(12-15)25-10-9-24-17/h13-18H,2-12H2,1H3
InChIKeyPTIIIKVPABZSCA-UHFFFAOYSA-N
MW421.58 g/mol
LogP1.33
Rot. Bonds4

About 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

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 (PubChem CID 140637770) has the molecular formula C18H31NO6S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID140637770
Molecular FormulaC18H31NO6S2
Molecular Weight421.58 g/mol
Exact Mass421.16
IUPAC Name5-(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
SMILESCCS(=O)(=O)N1CCC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC21
InChIInChI=1S/C18H31NO6S2/c1-2-26(20,21)19-8-7-13-11-14(3-5-16(13)19)27(22,23)15-4-6-17-18(12-15)25-10-9-24-17/h13-18H,2-12H2,1H3
InChIKeyPTIIIKVPABZSCA-UHFFFAOYSA-N
XLogP1.33
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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 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 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-ethylsulfonyl-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-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 140637770) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=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-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is PTIIIKVPABZSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6S2/c1-2-26(20,21)19-8-7-13-11-14(3-5-16(13)19)27(22,23)15-4-6-17-18(12-15)25-10-9-24-17/h13-18H,2-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 421.58 g/mol, XLogP of 1.33, 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-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 140637770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).