(3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone

C20H22FNO5S — CID 90593103

IUPAC(3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC
InChIInChI=1S/C20H22FNO5S/c1-3-26-18-10-5-14(11-19(18)27-4-2)20(23)22-12-17(13-22)28(24,25)16-8-6-15(21)7-9-16/h5-11,17H,3-4,12-13H2,1-2H3
InChIKeyPMXZHHYUSCZCFJ-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.92
Rot. Bonds7

About (3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone

(3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone (PubChem CID 90593103) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
PubChem CID90593103
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name(3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC
InChIInChI=1S/C20H22FNO5S/c1-3-26-18-10-5-14(11-19(18)27-4-2)20(23)22-12-17(13-22)28(24,25)16-8-6-15(21)7-9-16/h5-11,17H,3-4,12-13H2,1-2H3
InChIKeyPMXZHHYUSCZCFJ-UHFFFAOYSA-N
XLogP2.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone
CID 91814490
2,1,3-benzothiadiazol-5-yl-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 71809204
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593218
2-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592934
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-(furan-3-yl)methanone
CID 71809262
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30798513
2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
CID 90593118
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
(3,4-diethoxyphenyl)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 976266

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone (CID 90593103) is (3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone is CCOc1ccc(C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
The InChIKey is PMXZHHYUSCZCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-3-26-18-10-5-14(11-19(18)27-4-2)20(23)22-12-17(13-22)28(24,25)16-8-6-15(21)7-9-16/h5-11,17H,3-4,12-13H2,1-2H3.
What are the key properties of (3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
(3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone has a molecular weight of 407.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone is sourced from PubChem (CID 90593103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).