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

C16H20FNO3S2 — CID 71809246

IUPAC2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3S2/c17-12-5-7-14(8-6-12)23(20,21)15-9-18(10-15)16(19)11-22-13-3-1-2-4-13/h5-8,13,15H,1-4,9-11H2
InChIKeyKTDADYNRKMWDAG-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.49
Rot. Bonds5

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

2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone (PubChem CID 71809246) has the molecular formula C16H20FNO3S2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
PubChem CID71809246
Molecular FormulaC16H20FNO3S2
Molecular Weight357.47 g/mol
Exact Mass357.09
IUPAC Name2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3S2/c17-12-5-7-14(8-6-12)23(20,21)15-9-18(10-15)16(19)11-22-13-3-1-2-4-13/h5-8,13,15H,1-4,9-11H2
InChIKeyKTDADYNRKMWDAG-UHFFFAOYSA-N
XLogP2.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone (CID 71809246) is 2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone is O=C(CSC1CCCC1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
The InChIKey is KTDADYNRKMWDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S2/c17-12-5-7-14(8-6-12)23(20,21)15-9-18(10-15)16(19)11-22-13-3-1-2-4-13/h5-8,13,15H,1-4,9-11H2.
What are the key properties of 2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone?
2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone has a molecular weight of 357.47 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 71809246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).