7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine

C17H15F2NO3S — CID 76535876

IUPAC7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
SMILESO=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)OC1CNCCC21
InChIInChI=1S/C17H15F2NO3S/c18-10-5-11(19)7-13(6-10)24(21,22)12-1-2-14-15-3-4-20-9-17(15)23-16(14)8-12/h1-2,5-8,15,17,20H,3-4,9H2
InChIKeyFECXTVAJHWAPLK-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.64
Rot. Bonds2

About 7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine

7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine (PubChem CID 76535876) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
PubChem CID76535876
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
SMILESO=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)OC1CNCCC21
InChIInChI=1S/C17H15F2NO3S/c18-10-5-11(19)7-13(6-10)24(21,22)12-1-2-14-15-3-4-20-9-17(15)23-16(14)8-12/h1-2,5-8,15,17,20H,3-4,9H2
InChIKeyFECXTVAJHWAPLK-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine (CID 76535876) is 7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine is O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)OC1CNCCC21.
What is the InChIKey of 7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine?
The InChIKey is FECXTVAJHWAPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c18-10-5-11(19)7-13(6-10)24(21,22)12-1-2-14-15-3-4-20-9-17(15)23-16(14)8-12/h1-2,5-8,15,17,20H,3-4,9H2.
What are the key properties of 7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine?
7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine has a molecular weight of 351.37 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 76535876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).