3-[(1-butyl-5-sulfamoyl-benzimidazol-2-yl)methyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[(1-butyl-5-sulfamoyl-benzimidazol-2-yl)methyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 3-[(1-butyl-5-sulfamoyl-benzimidazol-2-yl)methyl]-4-oxo-phthalazine-1-carboxylic acid CAS Name: 3-[(1-butyl-5-sulfamoyl-2-benzimidazolyl)methyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 3-[(1-butyl-5-sulfamoyl-benzimidazol-2-yl)methyl]-4-keto-phthalazine-1-carboxylic acid Formula: C21H21N5O5S MolecularWeight: 455.48694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

Isomeric SMILES

CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

InChI

InChI=1S/C21H21N5O5S/c1-2-3-10-25-17-9-8-13(32(22,30)31)11-16(17)23-18(25)12-26-20(27)15-7-5-4-6-14(15)19(24-26)21(28)29/h4-9,11H,2-3,10,12H2,1H3,(H,28,29)(H2,22,30,31)