ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate

C20H20FNO4S — CID 11222989

IUPACethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20FNO4S/c1-3-26-20(23)13-17-12-19(15-6-8-16(21)9-7-15)22(17)27(24,25)18-10-4-14(2)5-11-18/h4-11,13,19H,3,12H2,1-2H3/b17-13+
InChIKeyMILKKECQZFFAGE-GHRIWEEISA-N
MW389.45 g/mol
LogP3.72
Rot. Bonds5

About ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate

ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate (PubChem CID 11222989) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
PubChem CID11222989
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Nameethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20FNO4S/c1-3-26-20(23)13-17-12-19(15-6-8-16(21)9-7-15)22(17)27(24,25)18-10-4-14(2)5-11-18/h4-11,13,19H,3,12H2,1-2H3/b17-13+
InChIKeyMILKKECQZFFAGE-GHRIWEEISA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
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CID 135065389
(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
CID 134934633
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
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ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate
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(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
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ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate
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(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 22250435
ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610021
tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate (CID 11222989) is ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate is CCOC(=O)/C=C1\CC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
The InChIKey is MILKKECQZFFAGE-GHRIWEEISA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-3-26-20(23)13-17-12-19(15-6-8-16(21)9-7-15)22(17)27(24,25)18-10-4-14(2)5-11-18/h4-11,13,19H,3,12H2,1-2H3/b17-13+.
What are the key properties of ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate has a molecular weight of 389.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate is sourced from PubChem (CID 11222989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).