N-[7-[4-[[2-(4-Chlorophenyl)Phenyl]Methyl]Piperazin-1-Yl]Quinazolin-4-Yl]-4-[[(1R)-3-(Dimethylamino)-1-(Phenylsulfanylmethyl)Propyl]Amino]-3-Nitro-Benzenesulfonamide

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Properties Simple | Detailed

Formula C43H46ClN8O4S2
IUPAC Name n-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline-1,3-diium-4a-id-4-yl]-4-[[(1r)-3-(dimethylamino)-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-benzenesulfonamide
Molecular Mass 838.460 g·mol−1
Heat of Formation 159.1 ± 16.7 kJ·mol−1
Dipole Moment 9.81 ± 1.08 D
Volume 966.14 Å 3
Surface Area 664.56 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
Synonyms
  • n-[7-[4-[2-(4-chlorophenyl)benzyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(1r)-3-dimethylamino-1-[(phenylthio)methyl]propyl]amino]-3-nitro-benzenesulfonamide
  • n-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]-1-piperazinyl]-4-quinazolinyl]-4-[[(1r)-3-dimethylamino-1-[(phenylthio)methyl]propyl]amino]-3-nitrobenzenesulfonamide
  • n-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(1r)-3-dimethylamino-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-benzenesulfonamide
  • n-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2r)-4-dimethylamino-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-benzenesulfonamide
InChIKey LLJSSTLCMHGPSB-UUWRZZSWSA-N
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