(3R)-3-Benzyl-4-[(4-Methoxyphenyl)Sulfonyl]-1-[(1-Methyl-1H-Imidazol-5-Yl)Methyl]-2,3,4,5-Tetrahydro-1H-1,4-Benzodiazepine-7-Carbonitrile

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Properties Simple | Detailed

Formula C29H29N5O3S
IUPAC Name (1s,3r,4r)-3-benzyl-4-(4-methoxyphenyl)sulfonyl-1-[(3-methyl-2h-imidazol-3-ium-2-ylium-4-yl)methyl]-3,5-dihydro-2h-1,4-benzodiazepine-7-carbonitrile
Molecular Mass 527.637 g·mol−1
Heat of Formation 56.4 ± 16.7 kJ·mol−1
Dipole Moment 6.60 ± 1.08 D
Volume 622.23 Å 3
Surface Area 443.92 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 2.14 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-3-(benzyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2h-1,4-benzodiazepine-7-carbonitrile
  • (3r)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methyl-4-imidazolyl)methyl]-3-(phenylmethyl)-3,5-dihydro-2h-1,4-benzodiazepine-7-carbonitrile
  • (3r)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3-(phenylmethyl)-3,5-dihydro-2h-1,4-benzodiazepine-7-carbonitrile
  • 1h-1,4-benzodiazepine-7-carbonitrile, 2,3,4,5-tetrahydro-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1h-imidazol-5-yl)methyl]-3-(phenylmethyl)-, (3r)-
  • bms3
InChIKey BJWZXDNEKWSGQH-RUZDIDTESA-N
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