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

Systemtic Name: 1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(4-methylphenyl)sulfonyl-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine Openeye Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(p-tolylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine CAS Name: 1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(4-methylphenyl)sulfonyl-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine IUPAC Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine Traditional Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-tosyl-3,5-dihydro-2H-1,4-benzodiazepine Formula: C28H27N5O2S MolecularWeight: 497.61128

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C=CC(=C3)[N+]#[C-])N(CC2CC4=CC=CC=C4)CC5=CN=CN5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C=CC(=C3)[N+]#[C-])N(CC2CC4=CC=CC=C4)CC5=CN=CN5

InChI

InChI=1S/C28H27N5O2S/c1-21-8-11-27(12-9-21)36(34,35)33-17-23-15-24(29-2)10-13-28(23)32(18-25-16-30-20-31-25)19-26(33)14-22-6-4-3-5-7-22/h3-13,15-16,20,26H,14,17-19H2,1H3,(H,30,31)