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

C17H22FNO3S — CID 90593100

IUPAC2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO3S/c18-14-6-8-15(9-7-14)23(21,22)16-11-19(12-16)17(20)10-13-4-2-1-3-5-13/h6-9,13,16H,1-5,10-12H2
InChIKeySDURLBQEMGZAOZ-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.78
Rot. Bonds4

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

2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone (PubChem CID 90593100) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
PubChem CID90593100
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO3S/c18-14-6-8-15(9-7-14)23(21,22)16-11-19(12-16)17(20)10-13-4-2-1-3-5-13/h6-9,13,16H,1-5,10-12H2
InChIKeySDURLBQEMGZAOZ-UHFFFAOYSA-N
XLogP2.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone (CID 90593100) is 2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone is O=C(CC1CCCCC1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
The InChIKey is SDURLBQEMGZAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c18-14-6-8-15(9-7-14)23(21,22)16-11-19(12-16)17(20)10-13-4-2-1-3-5-13/h6-9,13,16H,1-5,10-12H2.
What are the key properties of 2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone has a molecular weight of 339.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 90593100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).