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

C32H46F2N2O11S — CID 70876717

IUPACethyl (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
SMILESCCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCN)cc2)c(F)c1
InChIInChI=1S/C32H46F2N2O11S/c1-3-46-32(37)25(2)22-26-23-29(33)31(30(34)24-26)47-27-4-6-28(7-5-27)48(38,39)36-9-11-41-13-15-43-17-19-45-21-20-44-18-16-42-14-12-40-10-8-35/h4-7,22-24,36H,3,8-21,35H2,1-2H3/b25-22+
InChIKeyCGGLCPZFGSPZFV-YYDJUVGSSA-N
MW704.79 g/mol
LogP3.06
Rot. Bonds27

About 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

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 (PubChem CID 70876717) has the molecular formula C32H46F2N2O11S and a molecular weight of 704.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID70876717
Molecular FormulaC32H46F2N2O11S
Molecular Weight704.79 g/mol
Exact Mass704.28
IUPAC Nameethyl (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
SMILESCCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCN)cc2)c(F)c1
InChIInChI=1S/C32H46F2N2O11S/c1-3-46-32(37)25(2)22-26-23-29(33)31(30(34)24-26)47-27-4-6-28(7-5-27)48(38,39)36-9-11-41-13-15-43-17-19-45-21-20-44-18-16-42-14-12-40-10-8-35/h4-7,22-24,36H,3,8-21,35H2,1-2H3/b25-22+
InChIKeyCGGLCPZFGSPZFV-YYDJUVGSSA-N
XLogP3.06
TPSA163.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCN)cc2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is CGGLCPZFGSPZFV-YYDJUVGSSA-N. The full InChI is InChI=1S/C32H46F2N2O11S/c1-3-46-32(37)25(2)22-26-23-29(33)31(30(34)24-26)47-27-4-6-28(7-5-27)48(38,39)36-9-11-41-13-15-43-17-19-45-21-20-44-18-16-42-14-12-40-10-8-35/h4-7,22-24,36H,3,8-21,35H2,1-2H3/b25-22+.
What are the key properties of 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?
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 has a molecular weight of 704.79 g/mol, XLogP of 3.06, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70876717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).