1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

C20H22FNO4S — CID 90592948

IUPAC1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H22FNO4S/c1-14(2)15-3-7-17(8-4-15)26-13-20(23)22-11-19(12-22)27(24,25)18-9-5-16(21)6-10-18/h3-10,14,19H,11-13H2,1-2H3
InChIKeyVFFVLNLCTPDJQT-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.01
Rot. Bonds6

About 1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 90592948) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID90592948
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H22FNO4S/c1-14(2)15-3-7-17(8-4-15)26-13-20(23)22-11-19(12-22)27(24,25)18-9-5-16(21)6-10-18/h3-10,14,19H,11-13H2,1-2H3
InChIKeyVFFVLNLCTPDJQT-UHFFFAOYSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592934
1-(3,5-dimethylpiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 112778015
1-(2,6-dimethylmorpholin-4-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 25236981
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592908
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 119380301
2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
CID 90593118
4-[2-(4-propan-2-ylphenoxy)acetyl]piperazine-2,6-dione
CID 66082939
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119380300
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119485990
2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
CID 121164311

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (CID 90592948) is 1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is CC(C)c1ccc(OCC(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is VFFVLNLCTPDJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-14(2)15-3-7-17(8-4-15)26-13-20(23)22-11-19(12-22)27(24,25)18-9-5-16(21)6-10-18/h3-10,14,19H,11-13H2,1-2H3.
What are the key properties of 1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 391.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 90592948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).