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

Systemtic Name: 1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-methylsulfonylphenyl)sulfonyl-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine Openeye Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-methylsulfonylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine CAS Name: 1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-methylsulfonylphenyl)sulfonyl-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine IUPAC Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-methylsulfonylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine Traditional Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-4-(2-mesylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine Formula: C28H27N5O4S2 MolecularWeight: 561.67508

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2CC3=C(C=CC(=C3)[N+]#[C-])N(CC2CC4=CC=CC=C4)CC5=CN=CN5

Isomeric SMILES

CS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N2CC3=C(C=CC(=C3)[N+]#[C-])N(CC2CC4=CC=CC=C4)CC5=CN=CN5

InChI

InChI=1S/C28H27N5O4S2/c1-29-23-12-13-26-22(15-23)17-33(39(36,37)28-11-7-6-10-27(28)38(2,34)35)25(14-21-8-4-3-5-9-21)19-32(26)18-24-16-30-20-31-24/h3-13,15-16,20,25H,14,17-19H2,2H3,(H,30,31)