2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one

C15H20FNO3S — CID 90593118

IUPAC2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO3S/c1-3-11(4-2)15(18)17-9-14(10-17)21(19,20)13-7-5-12(16)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyACDDZZPGCMSRJO-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.25
Rot. Bonds5

About 2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one

2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one (PubChem CID 90593118) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
PubChem CID90593118
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO3S/c1-3-11(4-2)15(18)17-9-14(10-17)21(19,20)13-7-5-12(16)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyACDDZZPGCMSRJO-UHFFFAOYSA-N
XLogP2.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 145184231
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592908
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
2-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592934
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593100
(3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 90593103
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90592948
2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
CID 90593088
[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-(furan-3-yl)methanone
CID 71809262
2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593047

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one (CID 90593118) is 2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one?
The InChIKey is ACDDZZPGCMSRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-3-11(4-2)15(18)17-9-14(10-17)21(19,20)13-7-5-12(16)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3.
What are the key properties of 2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one?
2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one has a molecular weight of 313.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one is sourced from PubChem (CID 90593118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).