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

C17H27F2NO6S2 — CID 140637771

IUPAC5-(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
SMILESCS(=O)(=O)N1CCC2C(F)C(S(=O)(=O)C3CCC4OCCOC4C3)C(F)CC21
InChIInChI=1S/C17H27F2NO6S2/c1-27(21,22)20-5-4-11-13(20)9-12(18)17(16(11)19)28(23,24)10-2-3-14-15(8-10)26-7-6-25-14/h10-17H,2-9H2,1H3
InChIKeyYCBBPZHHNSTSOS-UHFFFAOYSA-N
MW443.53 g/mol
LogP0.84
Rot. Bonds3

About 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

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 (PubChem CID 140637771) has the molecular formula C17H27F2NO6S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID140637771
Molecular FormulaC17H27F2NO6S2
Molecular Weight443.53 g/mol
Exact Mass443.12
IUPAC Name5-(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
SMILESCS(=O)(=O)N1CCC2C(F)C(S(=O)(=O)C3CCC4OCCOC4C3)C(F)CC21
InChIInChI=1S/C17H27F2NO6S2/c1-27(21,22)20-5-4-11-13(20)9-12(18)17(16(11)19)28(23,24)10-2-3-14-15(8-10)26-7-6-25-14/h10-17H,2-9H2,1H3
InChIKeyYCBBPZHHNSTSOS-UHFFFAOYSA-N
XLogP0.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 50.84
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)-4,6-difluoro-1-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-4,6-difluoro-1-methylsulfonyl-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)-4,6-difluoro-1-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 140637771) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CCC2C(F)C(S(=O)(=O)C3CCC4OCCOC4C3)C(F)CC21.
What is the InChIKey of 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?
The InChIKey is YCBBPZHHNSTSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO6S2/c1-27(21,22)20-5-4-11-13(20)9-12(18)17(16(11)19)28(23,24)10-2-3-14-15(8-10)26-7-6-25-14/h10-17H,2-9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 443.53 g/mol, XLogP of 0.84, 3 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)-4,6-difluoro-1-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 140637771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).