7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride

C21H22ClF2NO4S — CID 67325355

IUPAC7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride
SMILESCl.O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)OC1C2CCNC12CCOCC2
InChIInChI=1S/C21H21F2NO4S.ClH/c22-13-9-14(23)11-16(10-13)29(25,26)15-1-2-17-18-3-6-24-21(4-7-27-8-5-21)20(18)28-19(17)12-15;/h1-2,9-12,18,20,24H,3-8H2;1H
InChIKeyXNDVRBBAVTWOCA-UHFFFAOYSA-N
MW457.93 g/mol
LogP3.61
Rot. Bonds2

About 7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride

7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride (PubChem CID 67325355) has the molecular formula C21H22ClF2NO4S and a molecular weight of 457.93 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride
PubChem CID67325355
Molecular FormulaC21H22ClF2NO4S
Molecular Weight457.93 g/mol
Exact Mass457.09
IUPAC Name7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride
SMILESCl.O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)OC1C2CCNC12CCOCC2
InChIInChI=1S/C21H21F2NO4S.ClH/c22-13-9-14(23)11-16(10-13)29(25,26)15-1-2-17-18-3-6-24-21(4-7-27-8-5-21)20(18)28-19(17)12-15;/h1-2,9-12,18,20,24H,3-8H2;1H
InChIKeyXNDVRBBAVTWOCA-UHFFFAOYSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3,5-difluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
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(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57398612
2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]acetyl chloride
CID 58668691
7-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
CID 76523694
5-(3-fluorophenyl)sulfonyl-2-pyrrolidin-3-ylphenol
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CID 70824831
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CID 2054799
(1R,4R)-1-(3,5-difluorophenyl)sulfonylbicyclo[2.1.0]pentane
CID 125434703
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 17430356
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
CID 66737558
1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine
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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride?
The IUPAC name of 7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride (CID 67325355) is 7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride.
What is the SMILES notation for 7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride?
The canonical SMILES for 7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride is Cl.O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)OC1C2CCNC12CCOCC2.
What is the InChIKey of 7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride?
The InChIKey is XNDVRBBAVTWOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4S.ClH/c22-13-9-14(23)11-16(10-13)29(25,26)15-1-2-17-18-3-6-24-21(4-7-27-8-5-21)20(18)28-19(17)12-15;/h1-2,9-12,18,20,24H,3-8H2;1H.
What are the key properties of 7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride?
7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride has a molecular weight of 457.93 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)sulfonylspiro[3,4,4a,9a-tetrahydro-2H-[1]benzofuro[2,3-c]pyridine-1,4'-oxane];hydrochloride is sourced from PubChem (CID 67325355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).