(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide

C23H22N2O6S — CID 17412142

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H22N2O6S/c1-25(15-18-6-10-21-22(13-18)31-16-30-21)23(26)11-7-17-4-8-20(9-5-17)32(27,28)24-14-19-3-2-12-29-19/h2-13,24H,14-16H2,1H3/b11-7+
InChIKeyDOACCFPRTAOAQC-YRNVUSSQSA-N
MW454.50 g/mol
LogP3.16
Rot. Bonds8

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide (PubChem CID 17412142) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
PubChem CID17412142
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H22N2O6S/c1-25(15-18-6-10-21-22(13-18)31-16-30-21)23(26)11-7-17-4-8-20(9-5-17)32(27,28)24-14-19-3-2-12-29-19/h2-13,24H,14-16H2,1H3/b11-7+
InChIKeyDOACCFPRTAOAQC-YRNVUSSQSA-N
XLogP3.16
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78784142
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 39920215
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)-N-benzhydryl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46546170
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135665391
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 86951546
(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 47786550
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-propylprop-2-enamide
CID 35743980

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide (CID 17412142) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide is CN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The InChIKey is DOACCFPRTAOAQC-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-25(15-18-6-10-21-22(13-18)31-16-30-21)23(26)11-7-17-4-8-20(9-5-17)32(27,28)24-14-19-3-2-12-29-19/h2-13,24H,14-16H2,1H3/b11-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide has a molecular weight of 454.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 17412142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).