N-[(4-{[(2R)-4-(Dimethylamino)-1-(Phenylsulfanyl)-2-Butanyl]Amino}-3-Nitrophenyl)Sulfonyl]-4-(4,4-Dimethyl-1-Piperidinyl)Benzamide

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Properties Simple | Detailed

Formula C32H41N5O5S2
IUPAC Name n-[4-[[(1r)-3-(dimethylamino)-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-4-(4,4-dimethyl-1-piperidyl)benzamide
Molecular Mass 639.828 g·mol−1
Heat of Formation -356.2 ± 16.7 kJ·mol−1
Dipole Moment 6.38 ± 1.08 D
Volume 749.37 Å 3
Surface Area 632.53 Å 2
HOMO Energy -8.43 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
Synonyms
  • n-[4-[[(1r)-3-dimethylamino-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-4-(4,4-dimethyl-1-piperidyl)benzamide
  • n-[4-[[(1r)-3-dimethylamino-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-4-(4,4-dimethyl-1-piperidyl)benzamide
  • n-[4-[[(1r)-3-dimethylamino-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethyl-1-piperidinyl)benzamide
  • n-[4-[[(2r)-4-dimethylamino-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
InChIKey DWEHITNKTMMZBR-RUZDIDTESA-N
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