(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone

C17H17NO4S — CID 136523106

IUPAC(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CC(Oc3ccccc3)C2)cc1
InChIInChI=1S/C17H17NO4S/c1-23(20,21)16-9-7-13(8-10-16)17(19)18-11-15(12-18)22-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3
InChIKeyOWRQEMCFZCRURS-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.99
Rot. Bonds4

About (4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone

(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone (PubChem CID 136523106) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
PubChem CID136523106
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CC(Oc3ccccc3)C2)cc1
InChIInChI=1S/C17H17NO4S/c1-23(20,21)16-9-7-13(8-10-16)17(19)18-11-15(12-18)22-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3
InChIKeyOWRQEMCFZCRURS-UHFFFAOYSA-N
XLogP1.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 136545401
4-(1-benzoylpiperidin-4-yl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204715
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 118776593
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
[4-(benzenesulfonyl)phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3146246
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
[4-(benzenesulfonyl)phenyl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 7462212
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
(4-aminophenyl)-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119725091
[3-(4-methoxyphenoxy)azetidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791197

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone?
The IUPAC name of (4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone (CID 136523106) is (4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone.
What is the SMILES notation for (4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone?
The canonical SMILES for (4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CC(Oc3ccccc3)C2)cc1.
What is the InChIKey of (4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone?
The InChIKey is OWRQEMCFZCRURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-23(20,21)16-9-7-13(8-10-16)17(19)18-11-15(12-18)22-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3.
What are the key properties of (4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone?
(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone is sourced from PubChem (CID 136523106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).