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

C52H65ClF4N8O16S2 — CID 158016710

IUPAC2-[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
SMILESCCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)Cl)cc2)c(F)c1.CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])cc2)c(F)c1.[N-]=[N+]=NCCOCCOCCOCCN
InChIInChI=1S/C26H32F2N4O8S.C18H15ClF2O5S.C8H18N4O3/c1-3-39-26(33)19(2)16-20-17-23(27)25(24(28)18-20)40-21-4-6-22(7-5-21)41(34,35)31-9-11-37-13-15-38-14-12-36-10-8-30-32-29;1-3-25-18(22)11(2)8-12-9-15(20)17(16(21)10-12)26-13-4-6-14(7-5-13)27(19,23)24;9-1-3-13-5-7-15-8-6-14-4-2-11-12-10/h4-7,16-18,31H,3,8-15H2,1-2H3;4-10H,3H2,1-2H3;1-9H2/b19-16+;11-8+;
InChIKeyFFOFHMZRHAEBCZ-YORGYMLSSA-N
MW1233.71 g/mol
LogP9.32
Rot. Bonds36

About 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

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 (PubChem CID 158016710) has the molecular formula C52H65ClF4N8O16S2 and a molecular weight of 1233.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158016710
Molecular FormulaC52H65ClF4N8O16S2
Molecular Weight1233.71 g/mol
Exact Mass1232.36
IUPAC Name2-[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
SMILESCCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)Cl)cc2)c(F)c1.CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])cc2)c(F)c1.[N-]=[N+]=NCCOCCOCCOCCN
InChIInChI=1S/C26H32F2N4O8S.C18H15ClF2O5S.C8H18N4O3/c1-3-39-26(33)19(2)16-20-17-23(27)25(24(28)18-20)40-21-4-6-22(7-5-21)41(34,35)31-9-11-37-13-15-38-14-12-36-10-8-30-32-29;1-3-25-18(22)11(2)8-12-9-15(20)17(16(21)10-12)26-13-4-6-14(7-5-13)27(19,23)24;9-1-3-13-5-7-15-8-6-14-4-2-11-12-10/h4-7,16-18,31H,3,8-15H2,1-2H3;4-10H,3H2,1-2H3;1-9H2/b19-16+;11-8+;
InChIKeyFFOFHMZRHAEBCZ-YORGYMLSSA-N
XLogP9.32
TPSA330.29 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.71
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
(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-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 59893514
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
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 70906024
ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 159588439
(E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane
CID 161265668
(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 167041737
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 174250432

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)Cl)cc2)c(F)c1.CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])cc2)c(F)c1.[N-]=[N+]=NCCOCCOCCOCCN.
What is the InChIKey of 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?
The InChIKey is FFOFHMZRHAEBCZ-YORGYMLSSA-N. The full InChI is InChI=1S/C26H32F2N4O8S.C18H15ClF2O5S.C8H18N4O3/c1-3-39-26(33)19(2)16-20-17-23(27)25(24(28)18-20)40-21-4-6-22(7-5-21)41(34,35)31-9-11-37-13-15-38-14-12-36-10-8-30-32-29;1-3-25-18(22)11(2)8-12-9-15(20)17(16(21)10-12)26-13-4-6-14(7-5-13)27(19,23)24;9-1-3-13-5-7-15-8-6-14-4-2-11-12-10/h4-7,16-18,31H,3,8-15H2,1-2H3;4-10H,3H2,1-2H3;1-9H2/b19-16+;11-8+;.
What are the key properties of 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?
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 has a molecular weight of 1233.71 g/mol, XLogP of 9.32, 36 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158016710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).