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

C22H26F2N2O5S — CID 59893514

IUPACethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCN(C)C)cc2)c(F)c1
InChIInChI=1S/C22H26F2N2O5S/c1-5-30-22(27)15(2)12-16-13-19(23)21(20(24)14-16)31-17-6-8-18(9-7-17)32(28,29)25-10-11-26(3)4/h6-9,12-14,25H,5,10-11H2,1-4H3/b15-12+
InChIKeyIAWMIEVWYWZLJB-NTCAYCPXSA-N
MW468.52 g/mol
LogP3.56
Rot. Bonds10

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

ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate (PubChem CID 59893514) has the molecular formula C22H26F2N2O5S and a molecular weight of 468.52 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
PubChem CID59893514
Molecular FormulaC22H26F2N2O5S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Nameethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCN(C)C)cc2)c(F)c1
InChIInChI=1S/C22H26F2N2O5S/c1-5-30-22(27)15(2)12-16-13-19(23)21(20(24)14-16)31-17-6-8-18(9-7-17)32(28,29)25-10-11-26(3)4/h6-9,12-14,25H,5,10-11H2,1-4H3/b15-12+
InChIKeyIAWMIEVWYWZLJB-NTCAYCPXSA-N
XLogP3.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 163489749
ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 167041738
ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 91074155
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;ethyl (E)-3-[4-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 158016710
ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate
CID 118011683
N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide
CID 118011410
ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 159588439
(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate
CID 158440424
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 70906024
(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
CID 163648083
(E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 67454355
ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate;ethyl (E)-2-methyl-3-(3,4,5-trifluorophenyl)prop-2-enoate;phenol
CID 159932438

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate (CID 59893514) is ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCN(C)C)cc2)c(F)c1.
What is the InChIKey of ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
The InChIKey is IAWMIEVWYWZLJB-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H26F2N2O5S/c1-5-30-22(27)15(2)12-16-13-19(23)21(20(24)14-16)31-17-6-8-18(9-7-17)32(28,29)25-10-11-26(3)4/h6-9,12-14,25H,5,10-11H2,1-4H3/b15-12+.
What are the key properties of ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate has a molecular weight of 468.52 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 59893514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).