1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-nitrophenyl)sulfonyl-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

Systemtic Name: 1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-nitrophenyl)sulfonyl-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine Openeye Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-nitrophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine CAS Name: 1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-nitrophenyl)sulfonyl-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine IUPAC Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-nitrophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine Traditional Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-nitrophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine Formula: C27H24N6O4S MolecularWeight: 528.58226

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Descriptors Computed from Structure

Canonical SMILES:

[C-]#[N+]C1=CC2=C(C=C1)N(CC(N(C2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])CC4=CC=CC=C4)CC5=CN=CN5

Isomeric SMILES

[C-]#[N+]C1=CC2=C(C=C1)N(CC(N(C2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])CC4=CC=CC=C4)CC5=CN=CN5

InChI

InChI=1S/C27H24N6O4S/c1-28-22-11-12-25-21(14-22)16-32(38(36,37)27-10-6-5-9-26(27)33(34)35)24(13-20-7-3-2-4-8-20)18-31(25)17-23-15-29-19-30-23/h2-12,14-15,19,24H,13,16-18H2,(H,29,30)