N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

C22H24FNO4S — CID 55842645

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESO=C(NCCc1cc(F)cc2c1OCOC2)c1ccccc1SCC1CCCO1
InChIInChI=1S/C22H24FNO4S/c23-17-10-15(21-16(11-17)12-26-14-28-21)7-8-24-22(25)19-5-1-2-6-20(19)29-13-18-4-3-9-27-18/h1-2,5-6,10-11,18H,3-4,7-9,12-14H2,(H,24,25)
InChIKeyZMKCAXLKWWYZIO-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.94
Rot. Bonds7

About N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (PubChem CID 55842645) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
PubChem CID55842645
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESO=C(NCCc1cc(F)cc2c1OCOC2)c1ccccc1SCC1CCCO1
InChIInChI=1S/C22H24FNO4S/c23-17-10-15(21-16(11-17)12-26-14-28-21)7-8-24-22(25)19-5-1-2-6-20(19)29-13-18-4-3-9-27-18/h1-2,5-6,10-11,18H,3-4,7-9,12-14H2,(H,24,25)
InChIKeyZMKCAXLKWWYZIO-UHFFFAOYSA-N
XLogP3.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-fluoro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9045083
N-(4-morpholin-4-ylbutyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55742331
N-[2-(2-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 46562523
N-[(4-fluoro-3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 24584032
N-(4-chloro-2-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9045013
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-(2-fluorophenyl)furan-2-carboxamide
CID 51120004
N-[1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 55841750
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxolane-3-carboxamide
CID 86850812
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55715342
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 51120020
2-(oxolan-2-ylmethylsulfanyl)-N-(2-phenylbutyl)benzamide
CID 43016040

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (CID 55842645) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is O=C(NCCc1cc(F)cc2c1OCOC2)c1ccccc1SCC1CCCO1.
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The InChIKey is ZMKCAXLKWWYZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c23-17-10-15(21-16(11-17)12-26-14-28-21)7-8-24-22(25)19-5-1-2-6-20(19)29-13-18-4-3-9-27-18/h1-2,5-6,10-11,18H,3-4,7-9,12-14H2,(H,24,25).
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide has a molecular weight of 417.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55842645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).