1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

C19H21NO4S — CID 118776593

IUPAC1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCc1ccc(OC2CN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)cc1
InChIInChI=1S/C19H21NO4S/c1-14-3-7-16(8-4-14)24-17-12-20(13-17)19(21)11-15-5-9-18(10-6-15)25(2,22)23/h3-10,17H,11-13H2,1-2H3
InChIKeyDKJVECSSEZNWJO-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.23
Rot. Bonds5

About 1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 118776593) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID118776593
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCc1ccc(OC2CN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)cc1
InChIInChI=1S/C19H21NO4S/c1-14-3-7-16(8-4-14)24-17-12-20(13-17)19(21)11-15-5-9-18(10-6-15)25(2,22)23/h3-10,17H,11-13H2,1-2H3
InChIKeyDKJVECSSEZNWJO-UHFFFAOYSA-N
XLogP2.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
CID 136523106
1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
CID 170199428
1-[3-(fluoromethyl)azetidin-1-yl]-2-(4-methylphenyl)ethanone
CID 121189085
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
2-(4-methylphenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662365
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 133109698
1-[(6R)-6-(4-methoxyphenoxy)-1,4-oxazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 75411631
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one
CID 119101614

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 118776593) is 1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is Cc1ccc(OC2CN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)cc1.
What is the InChIKey of 1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is DKJVECSSEZNWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-3-7-16(8-4-14)24-17-12-20(13-17)19(21)11-15-5-9-18(10-6-15)25(2,22)23/h3-10,17H,11-13H2,1-2H3.
What are the key properties of 1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 359.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 118776593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).