1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine

C18H20FNO5S2 — CID 90593218

IUPAC1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
SMILESCCOc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C18H20FNO5S2/c1-3-25-18-9-8-16(10-13(18)2)27(23,24)20-11-17(12-20)26(21,22)15-6-4-14(19)5-7-15/h4-10,17H,3,11-12H2,1-2H3
InChIKeyZISXPIMTABFUAF-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.38
Rot. Bonds6

About 1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine

1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine (PubChem CID 90593218) has the molecular formula C18H20FNO5S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
PubChem CID90593218
Molecular FormulaC18H20FNO5S2
Molecular Weight413.49 g/mol
Exact Mass413.08
IUPAC Name1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
SMILESCCOc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc1C
InChIInChI=1S/C18H20FNO5S2/c1-3-25-18-9-8-16(10-13(18)2)27(23,24)20-11-17(12-20)26(21,22)15-6-4-14(19)5-7-15/h4-10,17H,3,11-12H2,1-2H3
InChIKeyZISXPIMTABFUAF-UHFFFAOYSA-N
XLogP2.38
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylpiperidine
CID 72718850
3-(4-chlorophenyl)sulfonyl-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidine
CID 90587901
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207
3-(4-fluorophenyl)sulfonyl-1-(2,3,5,6-tetramethylphenyl)sulfonylazetidine
CID 90593214
(3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 90593103
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200
1-(4-fluoro-3-methylphenyl)sulfonyl-3-(4-methoxyphenyl)sulfonylazetidine
CID 90593624
2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892680
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
(2R,6R)-4-(3,4-diethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185875
[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7393870
(2S)-4-(4-ethoxy-3-methylphenyl)sulfonyl-2-phenylmorpholine
CID 25281418

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine (CID 90593218) is 1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine is CCOc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine?
The InChIKey is ZISXPIMTABFUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO5S2/c1-3-25-18-9-8-16(10-13(18)2)27(23,24)20-11-17(12-20)26(21,22)15-6-4-14(19)5-7-15/h4-10,17H,3,11-12H2,1-2H3.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine?
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine has a molecular weight of 413.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine is sourced from PubChem (CID 90593218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).