2-[[4-(3-azanyl-2-methylsulfinyl-3-oxidanylidene-propyl)phenoxy]methyl]-3-methyl-benzimidazole-5-sulfonic acid

Systemtic Name: 2-[[4-(3-azanyl-2-methylsulfinyl-3-oxidanylidene-propyl)phenoxy]methyl]-3-methyl-benzimidazole-5-sulfonic acid Openeye Name: 2-[[4-(3-amino-2-methylsulfinyl-3-oxo-propyl)phenoxy]methyl]-3-methyl-benzimidazole-5-sulfonic acid CAS Name: 2-[[4-(3-amino-2-methylsulfinyl-3-oxopropyl)phenoxy]methyl]-3-methyl-5-benzimidazolesulfonic acid IUPAC Name: 2-[[4-(3-amino-2-methylsulfinyl-3-oxopropyl)phenoxy]methyl]-3-methylbenzimidazole-5-sulfonic acid Traditional Name: 2-[[4-(3-amino-3-keto-2-methylsulfinyl-propyl)phenoxy]methyl]-3-methyl-benzimidazole-5-sulfonic acid Formula: C19H21N3O6S2 MolecularWeight: 451.51654

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=CC(=C2)S(=O)(=O)O)N=C1COC3=CC=C(C=C3)CC(C(=O)N)S(=O)C

Isomeric SMILES

CN1C2=C(C=CC(=C2)S(=O)(=O)O)N=C1COC3=CC=C(C=C3)CC(C(=O)N)S(=O)C

InChI

InChI=1S/C19H21N3O6S2/c1-22-16-10-14(30(25,26)27)7-8-15(16)21-18(22)11-28-13-5-3-12(4-6-13)9-17(19(20)23)29(2)24/h3-8,10,17H,9,11H2,1-2H3,(H2,20,23)(H,25,26,27)