2--IN/I-propylbenzamide

In this work, a new compound, 2-(N-allylsulfamoyl)-N-propylbenzamide, has been synthesized via a tandem one-pot reaction under sonication. The rotational orientations of the allylsulfamoyl and the amide groups in the title molecule, C[sub.13] H[sub.18] N[sub.2] O[sub.3] S, are partly determined by a...

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Bibliographic Details
Published in:MolBank 2023-06, Vol.2023 (3)
Main Authors: El mahmoudi, Ayoub, Chkirate, Karim, Mokhi, Loubna, Mague, Joel T, Bougrin, Khalid
Format: Article
Language:English
Subjects:
Analysis
Antiviral agents
Aromatic amines
Chemical synthesis
Crystals
Density functionals
Diuretics
Hydrogen
Identification and classification
Metal industry
Methods
Structure
Sulfonamides
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Summary:In this work, a new compound, 2-(N-allylsulfamoyl)-N-propylbenzamide, has been synthesized via a tandem one-pot reaction under sonication. The rotational orientations of the allylsulfamoyl and the amide groups in the title molecule, C[sub.13] H[sub.18] N[sub.2] O[sub.3] S, are partly determined by an intramolecular N—H···O hydrogen bond. In the crystal, a layer structure is generated by N—H···O and C—H···O hydrogen bonds plus C—H···π (ring) interactions. A Hirshfeld surface analysis indicates that the most important contributions to crystal packing are from H···H (59.2%), H···O/O···H (23.5%), and H···C/C···H (14.6%) interactions. The optimized structure calculated using density functional theory at the B3LYP/6–311 G (d,p) level is compared with the experimentally determined structure in the solid state. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap is 5.3828 eV.
ISSN:1422-8599
1422-8599
DOI:10.3390/M1678