ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate

C21H22F2N2O6S — CID 21343993

IUPACethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
SMILESCCNC(=O)NS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)OCC)cc2F)cc1
InChIInChI=1S/C21H22F2N2O6S/c1-4-24-21(27)25-32(28,29)16-8-6-15(7-9-16)31-19-17(22)11-14(12-18(19)23)10-13(3)20(26)30-5-2/h6-12H,4-5H2,1-3H3,(H2,24,25,27)/b13-10+
InChIKeyDJJVRSQAXJDGCK-JLHYYAGUSA-N
MW468.48 g/mol
LogP3.73
Rot. Bonds8

About ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate

ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate (PubChem CID 21343993) has the molecular formula C21H22F2N2O6S and a molecular weight of 468.48 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
PubChem CID21343993
Molecular FormulaC21H22F2N2O6S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Nameethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
SMILESCCNC(=O)NS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)OCC)cc2F)cc1
InChIInChI=1S/C21H22F2N2O6S/c1-4-24-21(27)25-32(28,29)16-8-6-15(7-9-16)31-19-17(22)11-14(12-18(19)23)10-13(3)20(26)30-5-2/h6-12H,4-5H2,1-3H3,(H2,24,25,27)/b13-10+
InChIKeyDJJVRSQAXJDGCK-JLHYYAGUSA-N
XLogP3.73
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-(4-(N-(2-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)ethyl)sulfamoyl)phenoxy)-3,5-difluorophenyl)-N-(diaminomethylene)-2-methylacrylamide
CID 67453777
(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 70872192
ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 87409044
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 89811848
ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 70876717
(E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
CID 21343996
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide
CID 67456507
(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
CID 67460154
3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid
CID 89051616
4-(4-fluorophenyl)sulfonyl-N-[2-(4-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 17512764
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 9914161
ethyl (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoate
CID 12016767

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate (CID 21343993) is ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate is CCNC(=O)NS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)OCC)cc2F)cc1.
What is the InChIKey of ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
The InChIKey is DJJVRSQAXJDGCK-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22F2N2O6S/c1-4-24-21(27)25-32(28,29)16-8-6-15(7-9-16)31-19-17(22)11-14(12-18(19)23)10-13(3)20(26)30-5-2/h6-12H,4-5H2,1-3H3,(H2,24,25,27)/b13-10+.
What are the key properties of ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate has a molecular weight of 468.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-(ethylcarbamoylsulfamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 21343993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).