[4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide

C13H17F2NO4S — CID 65006053

IUPAC[4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2cccc(F)c2F)CCOCC1
InChIInChI=1S/C13H17F2NO4S/c14-10-2-1-3-11(12(10)15)20-8-13(9-21(16,17)18)4-6-19-7-5-13/h1-3H,4-9H2,(H2,16,17,18)
InChIKeyZDOMGSBBWAPLHW-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.43
Rot. Bonds5

About [4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide

[4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide (PubChem CID 65006053) has the molecular formula C13H17F2NO4S and a molecular weight of 321.34 g/mol. Its IUPAC name is [4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
PubChem CID65006053
Molecular FormulaC13H17F2NO4S
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name[4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2cccc(F)c2F)CCOCC1
InChIInChI=1S/C13H17F2NO4S/c14-10-2-1-3-11(12(10)15)20-8-13(9-21(16,17)18)4-6-19-7-5-13/h1-3H,4-9H2,(H2,16,17,18)
InChIKeyZDOMGSBBWAPLHW-UHFFFAOYSA-N
XLogP1.43
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2,3-difluorophenoxy)methyl]cyclohexyl]methanesulfonamide
CID 65007096
4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane
CID 65004281
[4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006045
[4-[(2-fluoro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006250
[1-[(2,6-difluorophenoxy)methyl]cyclohexyl]methanesulfonamide
CID 81265285
[4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006488
[4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006201
[4-[(2,3-dichlorophenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
CID 65004571
[1-[(2,3-dichlorophenoxy)methyl]cyclohexyl]methanesulfonamide
CID 65006606
[4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006047
[1-[(2-cyanophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002803
[4-(2,2,2-trifluoroethoxymethyl)oxan-4-yl]methanesulfonamide
CID 65005853

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The IUPAC name of [4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide (CID 65006053) is [4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide.
What is the SMILES notation for [4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The canonical SMILES for [4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide is NS(=O)(=O)CC1(COc2cccc(F)c2F)CCOCC1.
What is the InChIKey of [4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The InChIKey is ZDOMGSBBWAPLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c14-10-2-1-3-11(12(10)15)20-8-13(9-21(16,17)18)4-6-19-7-5-13/h1-3H,4-9H2,(H2,16,17,18).
What are the key properties of [4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
[4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide has a molecular weight of 321.34 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide is sourced from PubChem (CID 65006053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).