(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide

C21H24N2O5S — CID 39920215

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O5S/c1-3-22-29(25,26)18-8-4-16(5-9-18)7-11-21(24)23(2)15-17-6-10-19-20(14-17)28-13-12-27-19/h4-11,14,22H,3,12-13,15H2,1-2H3/b11-7+
InChIKeyFKAZJQXOXFEKMF-YRNVUSSQSA-N
MW416.50 g/mol
LogP2.43
Rot. Bonds7

About (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide (PubChem CID 39920215) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide
PubChem CID39920215
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O5S/c1-3-22-29(25,26)18-8-4-16(5-9-18)7-11-21(24)23(2)15-17-6-10-19-20(14-17)28-13-12-27-19/h4-11,14,22H,3,12-13,15H2,1-2H3/b11-7+
InChIKeyFKAZJQXOXFEKMF-YRNVUSSQSA-N
XLogP2.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.43
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
(E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide
CID 98917558
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 78775883
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43010546
ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
CID 97433387
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
CID 39288139
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 43055213
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-methylsulfonylbenzamide
CID 34763907

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide (CID 39920215) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide is CCNS(=O)(=O)c1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The InChIKey is FKAZJQXOXFEKMF-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-22-29(25,26)18-8-4-16(5-9-18)7-11-21(24)23(2)15-17-6-10-19-20(14-17)28-13-12-27-19/h4-11,14,22H,3,12-13,15H2,1-2H3/b11-7+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide has a molecular weight of 416.50 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 39920215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).