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

Systemtic Name: ethyl 1-(1H-imidazol-5-ylmethyl)-7-isocyano-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate Openeye Name: ethyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate CAS Name: 1-(1H-imidazol-5-ylmethyl)-7-isocyano-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonic acid ethyl ester IUPAC Name: ethyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate Traditional Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonic acid ethyl ester Formula: C23H25N5O3S MolecularWeight: 451.5413

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Descriptors Computed from Structure

Canonical SMILES:

CCOS(=O)(=O)N1CC2=C(C=CC(=C2)[N+]#[C-])N(CC1CC3=CC=CC=C3)CC4=CN=CN4

Isomeric SMILES

CCOS(=O)(=O)N1CC2=C(C=CC(=C2)[N+]#[C-])N(CC1CC3=CC=CC=C3)CC4=CN=CN4

InChI

InChI=1S/C23H25N5O3S/c1-3-31-32(29,30)28-14-19-12-20(24-2)9-10-23(19)27(15-21-13-25-17-26-21)16-22(28)11-18-7-5-4-6-8-18/h4-10,12-13,17,22H,3,11,14-16H2,1H3,(H,25,26)