4-methylsulfonyl-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carboxylic acid

Systemtic Name: 4-methylsulfonyl-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carboxylic acid Openeye Name: 3-benzyl-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carboxylic acid CAS Name: 4-methylsulfonyl-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carboxylic acid IUPAC Name: 3-benzyl-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carboxylic acid Traditional Name: 3-benzyl-4-mesyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-7-carboxylic acid Formula: C18H20N2O4S MolecularWeight: 360.4274

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CC2=C(C=CC(=C2)C(=O)O)NCC1CC3=CC=CC=C3

Isomeric SMILES

CS(=O)(=O)N1CC2=C(C=CC(=C2)C(=O)O)NCC1CC3=CC=CC=C3

InChI

InChI=1S/C18H20N2O4S/c1-25(23,24)20-12-15-10-14(18(21)22)7-8-17(15)19-11-16(20)9-13-5-3-2-4-6-13/h2-8,10,16,19H,9,11-12H2,1H3,(H,21,22)