4-[[2-ethanoyl-5-oxidanylidene-4-[(4-sulfophenyl)carbamoyl]hexanoyl]amino]benzenesulfonic acid

Systemtic Name: 4-[[2-ethanoyl-5-oxidanylidene-4-[(4-sulfophenyl)carbamoyl]hexanoyl]amino]benzenesulfonic acid Openeye Name: 4-[[2-acetyl-5-oxo-4-[(4-sulfophenyl)carbamoyl]hexanoyl]amino]benzenesulfonic acid CAS Name: 4-[[2-acetyl-1,5-dioxo-4-[oxo-(4-sulfoanilino)methyl]hexyl]amino]benzenesulfonic acid IUPAC Name: 4-[[2-acetyl-5-oxo-4-[(4-sulfophenyl)carbamoyl]hexanoyl]amino]benzenesulfonic acid Traditional Name: 4-[[2-acetyl-5-keto-4-[(4-sulfophenyl)carbamoyl]hexanoyl]amino]besylic acid Formula: C21H22N2O10S2 MolecularWeight: 526.53678

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(CC(C(=O)C)C(=O)NC1=CC=C(C=C1)S(=O)(=O)O)C(=O)NC2=CC=C(C=C2)S(=O)(=O)O

Isomeric SMILES

CC(=O)C(CC(C(=O)C)C(=O)NC1=CC=C(C=C1)S(=O)(=O)O)C(=O)NC2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C21H22N2O10S2/c1-12(24)18(20(26)22-14-3-7-16(8-4-14)34(28,29)30)11-19(13(2)25)21(27)23-15-5-9-17(10-6-15)35(31,32)33/h3-10,18-19H,11H2,1-2H3,(H,22,26)(H,23,27)(H,28,29,30)(H,31,32,33)