(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide

C21H21N3O4S — CID 78784142

IUPAC(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCN(Cc1cccnc1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H21N3O4S/c1-24(16-18-4-2-12-22-14-18)21(25)11-8-17-6-9-20(10-7-17)29(26,27)23-15-19-5-3-13-28-19/h2-14,23H,15-16H2,1H3/b11-8+
InChIKeyPASIDYUTKGGKQI-DHZHZOJOSA-N
MW411.48 g/mol
LogP2.82
Rot. Bonds8

About (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 78784142) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID78784142
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCN(Cc1cccnc1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H21N3O4S/c1-24(16-18-4-2-12-22-14-18)21(25)11-8-17-6-9-20(10-7-17)29(26,27)23-15-19-5-3-13-28-19/h2-14,23H,15-16H2,1H3/b11-8+
InChIKeyPASIDYUTKGGKQI-DHZHZOJOSA-N
XLogP2.82
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17422251
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17412142
N-[(4-bromothiophen-2-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 55963723
(E)-N-(2-anilino-2-oxoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46425027
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-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135665391
(E)-N-benzhydryl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46546170
4-(furan-2-ylmethylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
CID 24538489
(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 47786550
methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 76857234
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169478
N-(furan-2-ylmethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76857227

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 78784142) is (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide is CN(Cc1cccnc1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is PASIDYUTKGGKQI-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-24(16-18-4-2-12-22-14-18)21(25)11-8-17-6-9-20(10-7-17)29(26,27)23-15-19-5-3-13-28-19/h2-14,23H,15-16H2,1H3/b11-8+.
What are the key properties of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 411.48 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 78784142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).