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

C21H26FNO3S — CID 90593047

IUPAC2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H26FNO3S/c22-17-1-3-18(4-2-17)27(25,26)19-12-23(13-19)20(24)11-21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,14-16,19H,5-13H2
InChIKeyOYNMXCBZKLJVJI-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.42
Rot. Bonds4

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

2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone (PubChem CID 90593047) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
PubChem CID90593047
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Name2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H26FNO3S/c22-17-1-3-18(4-2-17)27(25,26)19-12-23(13-19)20(24)11-21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,14-16,19H,5-13H2
InChIKeyOYNMXCBZKLJVJI-UHFFFAOYSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592908
2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593100
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone
CID 121146306
2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369516
2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
CID 90593118
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 71809253
2-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592934
N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide
CID 9475003
3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90592993

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone (CID 90593047) is 2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
The InChIKey is OYNMXCBZKLJVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c22-17-1-3-18(4-2-17)27(25,26)19-12-23(13-19)20(24)11-21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,14-16,19H,5-13H2.
What are the key properties of 2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone has a molecular weight of 391.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 90593047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).