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

C28H36F2N2O9S — CID 163489749

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

ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate (PubChem CID 163489749) has the molecular formula C28H36F2N2O9S and a molecular weight of 614.66 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
• PubChem CID: 163489749
• Molecular Formula: C28H36F2N2O9S
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.21
• IUPAC Name: ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
• SMILES: CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(C)=O)cc2)c(F)c1
• InChI: InChI=1S/C28H36F2N2O9S/c1-4-40-28(34)20(2)17-22-18-25(29)27(26(30)19-22)41-23-5-7-24(8-6-23)42(35,36)32-10-12-38-14-16-39-15-13-37-11-9-31-21(3)33/h5-8,17-19,32H,4,9-16H2,1-3H3,(H,31,33)/b20-17+
• InChIKey: CLOLXJIGPHEOAP-LVZFUZTISA-N
• XLogP: 3.19
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate (CID 163489749) is ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(C)=O)cc2)c(F)c1.

What is the InChIKey of ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?

The InChIKey is CLOLXJIGPHEOAP-LVZFUZTISA-N. The full InChI is InChI=1S/C28H36F2N2O9S/c1-4-40-28(34)20(2)17-22-18-25(29)27(26(30)19-22)41-23-5-7-24(8-6-23)42(35,36)32-10-12-38-14-16-39-15-13-37-11-9-31-21(3)33/h5-8,17-19,32H,4,9-16H2,1-3H3,(H,31,33)/b20-17+.

What are the key properties of ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?

ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate has a molecular weight of 614.66 g/mol, XLogP of 3.19, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 163489749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).