1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one

C21H24FNO4S — CID 142712788

IUPAC1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2F)C1
InChIInChI=1S/C21H24FNO4S/c1-14(2)21(24)23-11-15(12-23)13-27-20-9-6-17(10-19(20)22)16-4-7-18(8-5-16)28(3,25)26/h4-10,14-15H,11-13H2,1-3H3
InChIKeyXYTQHUWPULTZKO-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.39
Rot. Bonds6

About 1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one

1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one (PubChem CID 142712788) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one
PubChem CID142712788
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2F)C1
InChIInChI=1S/C21H24FNO4S/c1-14(2)21(24)23-11-15(12-23)13-27-20-9-6-17(10-19(20)22)16-4-7-18(8-5-16)28(3,25)26/h4-10,14-15H,11-13H2,1-3H3
InChIKeyXYTQHUWPULTZKO-UHFFFAOYSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one (CID 142712788) is 1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2F)C1.
What is the InChIKey of 1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is XYTQHUWPULTZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-14(2)21(24)23-11-15(12-23)13-27-20-9-6-17(10-19(20)22)16-4-7-18(8-5-16)28(3,25)26/h4-10,14-15H,11-13H2,1-3H3.
What are the key properties of 1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one?
1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 405.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 142712788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).