2-[[2-[(4-chlorophenyl)methylamino]phenyl]methylsulfanyl]-3H-benzimidazole-5-sulfonic acid

Systemtic Name: 2-[[2-[(4-chlorophenyl)methylamino]phenyl]methylsulfanyl]-3H-benzimidazole-5-sulfonic acid Openeye Name: 2-[[2-[(4-chlorophenyl)methylamino]phenyl]methylsulfanyl]-3H-benzimidazole-5-sulfonic acid CAS Name: 2-[[2-[(4-chlorophenyl)methylamino]phenyl]methylthio]-3H-benzimidazole-5-sulfonic acid IUPAC Name: 2-[[2-[(4-chlorophenyl)methylamino]phenyl]methylsulfanyl]-3H-benzimidazole-5-sulfonic acid Traditional Name: 2-[[2-[(4-chlorobenzyl)amino]benzyl]thio]-3H-benzimidazole-5-sulfonic acid Formula: C21H18ClN3O3S2 MolecularWeight: 459.96892

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CSC2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O)NCC4=CC=C(C=C4)Cl

Isomeric SMILES

C1=CC=C(C(=C1)CSC2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H18ClN3O3S2/c22-16-7-5-14(6-8-16)12-23-18-4-2-1-3-15(18)13-29-21-24-19-10-9-17(30(26,27)28)11-20(19)25-21/h1-11,23H,12-13H2,(H,24,25)(H,26,27,28)