[1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate

C20H22N2O6S — CID 18277938

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESC=CCNC(=O)C(C)OC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H22N2O6S/c1-3-12-21-20(24)15(2)28-19(23)11-8-16-6-9-18(10-7-16)29(25,26)22-14-17-5-4-13-27-17/h3-11,13,15,22H,1,12,14H2,2H3,(H,21,24)/b11-8+
InChIKeyUAVOQVURSMJIPO-DHZHZOJOSA-N
MW418.47 g/mol
LogP2.01
Rot. Bonds10

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 18277938) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID18277938
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESC=CCNC(=O)C(C)OC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H22N2O6S/c1-3-12-21-20(24)15(2)28-19(23)11-8-16-6-9-18(10-7-16)29(25,26)22-14-17-5-4-13-27-17/h3-11,13,15,22H,1,12,14H2,2H3,(H,21,24)/b11-8+
InChIKeyUAVOQVURSMJIPO-DHZHZOJOSA-N
XLogP2.01
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 55317776
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187447
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867969
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486452
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-propylprop-2-enamide
CID 35743980
4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 9163944
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 71953624
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169478
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603870
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925134
(1-anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766133

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (CID 18277938) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is C=CCNC(=O)C(C)OC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is UAVOQVURSMJIPO-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-3-12-21-20(24)15(2)28-19(23)11-8-16-6-9-18(10-7-16)29(25,26)22-14-17-5-4-13-27-17/h3-11,13,15,22H,1,12,14H2,2H3,(H,21,24)/b11-8+.
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 418.47 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 18277938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).