(2R)-N-[(3-Aminophenyl)Sulfonyl]-2-{[4-(Diaminomethylene)-3-Oxo-1,5-Cyclohexadien-1-Yl]Amino}-2-(3,5-Diethoxy-2-Fluorophenyl)Acetamide

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Properties Simple | Detailed

Formula C25H28FN5O6S
IUPAC Name (2r)-n-(3-aminophenyl)sulfonyl-2-[[4-(diaminomethylidene)-3-oxo-1-cyclohexa-1,5-dienyl]amino]-2-(3,5-diethoxy-2-fluorophenyl)acetamide
Molecular Mass 545.583 g·mol−1
Heat of Formation -948.2 ± 16.7 kJ·mol−1
Dipole Moment 8.97 ± 1.08 D
Volume 613.19 Å 3
Surface Area 492.46 Å 2
HOMO Energy -8.22 ± 0.55 eV
LUMO Energy 2.50 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-n-(3-aminophenyl)sulfonyl-2-[[4-(diaminomethylene)-3-keto-1-cyclohexa-1,5-dienyl]amino]-2-(3,5-diethoxy-2-fluoro-phenyl)acetamide
  • (2r)-n-(3-aminophenyl)sulfonyl-2-[[4-(diaminomethylene)-3-oxo-1-cyclohexa-1,5-dienyl]amino]-2-(3,5-diethoxy-2-fluoro-phenyl)acetamide
  • (2r)-n-(3-aminophenyl)sulfonyl-2-[[4-(diaminomethylene)-3-oxo-1-cyclohexa-1,5-dienyl]amino]-2-(3,5-diethoxy-2-fluorophenyl)acetamide
  • (2r)-n-(3-aminophenyl)sulfonyl-2-[[4-(diaminomethylidene)-3-oxo-1-cyclohexa-1,5-dienyl]amino]-2-(3,5-diethoxy-2-fluoro-phenyl)ethanamide
  • (r)-4-[2-(3-amino-benzenesulfonylamino)-1-(3,5-diethoxy-2-fluorophenyl)-2-oxo-ethylamino]-2-hydroxy-benzamidine
InChIKey ZNJPRDXANRREFK-HSZRJFAPSA-N
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