3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide

C22H23N3O5S — CID 16566807

IUPAC3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1
InChIInChI=1S/C22H23N3O5S/c1-3-25(4-2)31(28,29)16-12-9-15(10-13-16)11-14-19(26)24-20-17-7-5-6-8-18(17)30-21(20)22(23)27/h5-14H,3-4H2,1-2H3,(H2,23,27)(H,24,26)/b14-11+
InChIKeyXFWAHOBIRRWMHH-SDNWHVSQSA-N
MW441.51 g/mol
LogP3.21
Rot. Bonds8

About 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide

3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide (PubChem CID 16566807) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide
PubChem CID16566807
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1
InChIInChI=1S/C22H23N3O5S/c1-3-25(4-2)31(28,29)16-12-9-15(10-13-16)11-14-19(26)24-20-17-7-5-6-8-18(17)30-21(20)22(23)27/h5-14H,3-4H2,1-2H3,(H2,23,27)(H,24,26)/b14-11+
InChIKeyXFWAHOBIRRWMHH-SDNWHVSQSA-N
XLogP3.21
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(diethylsulfamoyl)phenyl]-N-(2,6-difluorophenyl)prop-2-enamide
CID 75618954
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24640586
3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
CID 46486254
ethyl 3-[[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-1-benzofuran-2-carboxylate
CID 16814961
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257
3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzofuran-2-carboxamide
CID 3608343
3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 16837991
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
N-[4-(diethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1293099
3-(pentanoylamino)-1-benzofuran-2-carboxamide
CID 7385691
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 3599557
3-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzofuran-2-carboxamide
CID 43980597

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide (CID 16566807) is 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1.
What is the InChIKey of 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide?
The InChIKey is XFWAHOBIRRWMHH-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-3-25(4-2)31(28,29)16-12-9-15(10-13-16)11-14-19(26)24-20-17-7-5-6-8-18(17)30-21(20)22(23)27/h5-14H,3-4H2,1-2H3,(H2,23,27)(H,24,26)/b14-11+.
What are the key properties of 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide?
3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16566807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).