2-[[4-[ethanoyl-(phenylmethyl)amino]phenyl]methylsulfanyl]-3H-benzimidazole-5-sulfonic acid

Systemtic Name: 2-[[4-[ethanoyl-(phenylmethyl)amino]phenyl]methylsulfanyl]-3H-benzimidazole-5-sulfonic acid Openeye Name: 2-[[4-[acetyl(benzyl)amino]phenyl]methylsulfanyl]-3H-benzimidazole-5-sulfonic acid CAS Name: 2-[[4-[acetyl-(phenylmethyl)amino]phenyl]methylthio]-3H-benzimidazole-5-sulfonic acid IUPAC Name: 2-[[4-[acetyl(benzyl)amino]phenyl]methylsulfanyl]-3H-benzimidazole-5-sulfonic acid Traditional Name: 2-[[4-[acetyl(benzyl)amino]benzyl]thio]-3H-benzimidazole-5-sulfonic acid Formula: C23H21N3O4S2 MolecularWeight: 467.56054

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N(CC1=CC=CC=C1)C2=CC=C(C=C2)CSC3=NC4=C(N3)C=C(C=C4)S(=O)(=O)O

Isomeric SMILES

CC(=O)N(CC1=CC=CC=C1)C2=CC=C(C=C2)CSC3=NC4=C(N3)C=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C23H21N3O4S2/c1-16(27)26(14-17-5-3-2-4-6-17)19-9-7-18(8-10-19)15-31-23-24-21-12-11-20(32(28,29)30)13-22(21)25-23/h2-13H,14-15H2,1H3,(H,24,25)(H,28,29,30)