diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate

C25H28FNO6S — CID 163207106

IUPACdiethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(F)cc1CCC1CN1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C25H28FNO6S/c1-4-32-24(28)23(25(29)33-5-2)15-19-8-10-20(26)14-18(19)9-11-21-16-27(21)34(30,31)22-12-6-17(3)7-13-22/h6-8,10,12-15,21H,4-5,9,11,16H2,1-3H3
InChIKeyHRIHDVINFGSEOT-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.65
Rot. Bonds10

About diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate

diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate (PubChem CID 163207106) has the molecular formula C25H28FNO6S and a molecular weight of 489.57 g/mol. Its IUPAC name is diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate
PubChem CID163207106
Molecular FormulaC25H28FNO6S
Molecular Weight489.57 g/mol
Exact Mass489.16
IUPAC Namediethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(F)cc1CCC1CN1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C25H28FNO6S/c1-4-32-24(28)23(25(29)33-5-2)15-19-8-10-20(26)14-18(19)9-11-21-16-27(21)34(30,31)22-12-6-17(3)7-13-22/h6-8,10,12-15,21H,4-5,9,11,16H2,1-3H3
InChIKeyHRIHDVINFGSEOT-UHFFFAOYSA-N
XLogP3.65
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
CID 11290674
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
1-(4-fluorophenyl)sulfonyl-2-[2-(4-methylphenyl)ethyl]piperidine
CID 142470254
1-[4-[3-[1-(4-methylphenyl)sulfonylaziridin-2-yl]propyl]phenyl]ethanone
CID 11256852
2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 155269120

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate (CID 163207106) is diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(F)cc1CCC1CN1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate?
The InChIKey is HRIHDVINFGSEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO6S/c1-4-32-24(28)23(25(29)33-5-2)15-19-8-10-20(26)14-18(19)9-11-21-16-27(21)34(30,31)22-12-6-17(3)7-13-22/h6-8,10,12-15,21H,4-5,9,11,16H2,1-3H3.
What are the key properties of diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate?
diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate has a molecular weight of 489.57 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-fluoro-2-[2-[1-(4-methylphenyl)sulfonylaziridin-2-yl]ethyl]phenyl]methylidene]propanedioate is sourced from PubChem (CID 163207106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).