1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine

C18H20FNO3S — CID 46354317

IUPAC1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CC(OCc3ccccc3F)C2)c1
InChIInChI=1S/C18H20FNO3S/c1-13-7-8-14(2)18(9-13)24(21,22)20-10-16(11-20)23-12-15-5-3-4-6-17(15)19/h3-9,16H,10-12H2,1-2H3
InChIKeyVXIQGDSTBFSQFQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.03
Rot. Bonds5

About 1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine

1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine (PubChem CID 46354317) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine
PubChem CID46354317
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CC(OCc3ccccc3F)C2)c1
InChIInChI=1S/C18H20FNO3S/c1-13-7-8-14(2)18(9-13)24(21,22)20-10-16(11-20)23-12-15-5-3-4-6-17(15)19/h3-9,16H,10-12H2,1-2H3
InChIKeyVXIQGDSTBFSQFQ-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 138964361
4-((4-Fluoro-2-methylphenyl)sulfonyl)-2-phenylmorpholine
CID 16895271
3-[(4-Fluorophenyl)methoxy]-1-(4-fluorophenyl)sulfonylazetidine
CID 53008531
1-(Benzylsulfonyl)-3-[(4-fluorobenzyl)oxy]azetane
CID 53008532
1-Benzylsulfonyl-3-[(3-fluorophenyl)methoxy]azetidine
CID 53008549
3-[(3-Fluorobenzyl)oxy]-1-[(3-fluorophenyl)sulfonyl]azetane
CID 53008550
1-(2,5-Difluorobenzenesulfonyl)-3-[(3-fluorophenyl)methoxy]azetidine
CID 53008551
1-(2,4-Difluorobenzenesulfonyl)-3-[(2-fluorophenyl)methoxy]azetidine
CID 53089815
3-[(2-Chloro-4-fluorophenyl)methoxy]-1-(3,5-dimethylbenzenesulfonyl)azetidine
CID 53089884
1-[2-(2-Fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane
CID 118230410
[3-[[2-Fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate
CID 150194785
[3-[[4-(Trifluoromethyl)phenyl]methoxy]azetidin-1-yl] 4-methylbenzenesulfonate
CID 174209305

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine (CID 46354317) is 1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine is Cc1ccc(C)c(S(=O)(=O)N2CC(OCc3ccccc3F)C2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine?
The InChIKey is VXIQGDSTBFSQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-13-7-8-14(2)18(9-13)24(21,22)20-10-16(11-20)23-12-15-5-3-4-6-17(15)19/h3-9,16H,10-12H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine?
1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine has a molecular weight of 349.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine is sourced from PubChem (CID 46354317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).