2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone

C13H16ClNO4S — CID 121164311

IUPAC2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
SMILESCCS(=O)(=O)C1CN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H16ClNO4S/c1-2-20(17,18)12-7-15(8-12)13(16)9-19-11-5-3-10(14)4-6-11/h3-6,12H,2,7-9H2,1H3
InChIKeyYMWCQOSFKCAMJP-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.36
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone

2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone (PubChem CID 121164311) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
PubChem CID121164311
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
SMILESCCS(=O)(=O)C1CN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H16ClNO4S/c1-2-20(17,18)12-7-15(8-12)13(16)9-19-11-5-3-10(14)4-6-11/h3-6,12H,2,7-9H2,1H3
InChIKeyYMWCQOSFKCAMJP-UHFFFAOYSA-N
XLogP1.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethylsulfonylazetidin-1-yl)-2-phenoxyethanone
CID 121164260
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81426221
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 112630530
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
2-(4-chlorophenoxy)-1-(2-methylmorpholin-4-yl)ethanone
CID 52985807
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone
CID 3251737
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone (CID 121164311) is 2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone is CCS(=O)(=O)C1CN(C(=O)COc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone?
The InChIKey is YMWCQOSFKCAMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-2-20(17,18)12-7-15(8-12)13(16)9-19-11-5-3-10(14)4-6-11/h3-6,12H,2,7-9H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone?
2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone has a molecular weight of 317.79 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone is sourced from PubChem (CID 121164311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).