[1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate

C24H21N3O6S — CID 55317776

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C24H21N3O6S/c1-17(24(29)27-20-5-2-4-19(14-20)15-25)33-23(28)12-9-18-7-10-22(11-8-18)34(30,31)26-16-21-6-3-13-32-21/h2-14,17,26H,16H2,1H3,(H,27,29)/b12-9+
InChIKeyFIYPWMABEBFAQR-FMIVXFBMSA-N
MW479.51 g/mol
LogP3.21
Rot. Bonds9

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 55317776) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID55317776
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C24H21N3O6S/c1-17(24(29)27-20-5-2-4-19(14-20)15-25)33-23(28)12-9-18-7-10-22(11-8-18)34(30,31)26-16-21-6-3-13-32-21/h2-14,17,26H,16H2,1H3,(H,27,29)/b12-9+
InChIKeyFIYPWMABEBFAQR-FMIVXFBMSA-N
XLogP3.21
TPSA138.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 18277938
(2R)-N-(3-cyanophenyl)-2-[3-(furan-2-ylmethylsulfamoyl)anilino]propanamide
CID 25499038
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355507
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021309
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517458
(1-anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 42992514
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724391
(E)-N-(3-fluorophenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9412526
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187447
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 71953624

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (CID 55317776) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is CC(OC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is FIYPWMABEBFAQR-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-17(24(29)27-20-5-2-4-19(14-20)15-25)33-23(28)12-9-18-7-10-22(11-8-18)34(30,31)26-16-21-6-3-13-32-21/h2-14,17,26H,16H2,1H3,(H,27,29)/b12-9+.
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 479.51 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55317776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).