(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide

C21H22N2O5S — CID 86951546

IUPAC(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1cc(CNC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(C)o1
InChIInChI=1S/C21H22N2O5S/c1-15-12-18(16(2)28-15)13-22-21(24)10-7-17-5-8-20(9-6-17)29(25,26)23-14-19-4-3-11-27-19/h3-12,23H,13-14H2,1-2H3,(H,22,24)/b10-7+
InChIKeyXFXNLAIRCUKVAG-JXMROGBWSA-N
MW414.48 g/mol
LogP3.30
Rot. Bonds8

About (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 86951546) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID86951546
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1cc(CNC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(C)o1
InChIInChI=1S/C21H22N2O5S/c1-15-12-18(16(2)28-15)13-22-21(24)10-7-17-5-8-20(9-6-17)29(25,26)23-14-19-4-3-11-27-19/h3-12,23H,13-14H2,1-2H3,(H,22,24)/b10-7+
InChIKeyXFXNLAIRCUKVAG-JXMROGBWSA-N
XLogP3.30
TPSA101.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.30
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

(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
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 42992435
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 86950496
N-[(2,5-dimethylfuran-3-yl)methyl]-3-phenylprop-2-enamide
CID 71960718
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 35864818
(E)-N-cyclopentyl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9214535
(E)-N-(3-fluorophenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9412526
(E)-N-cyclohexyl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9337836
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 42992514
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17412142
3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[1-(4-methoxyphenyl)cyclopentyl]prop-2-enamide
CID 76879485

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide (CID 86951546) is (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide is Cc1cc(CNC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(C)o1.
What is the InChIKey of (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is XFXNLAIRCUKVAG-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-15-12-18(16(2)28-15)13-22-21(24)10-7-17-5-8-20(9-6-17)29(25,26)23-14-19-4-3-11-27-19/h3-12,23H,13-14H2,1-2H3,(H,22,24)/b10-7+.
What are the key properties of (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 414.48 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86951546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).