S-[2-[[4-(4-benzamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide

Systemtic Name: S-[2-[[4-(4-benzamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[[4-(4-benzamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[4-(4-benzamidophenyl)sulfonylanilino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[[4-(4-benzamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[4-(4-benzamidophenyl)sulfonylphenyl]carbamoyl]phenyl] ester bromide Formula: C36H32BrN3O5S2 MolecularWeight: 730.69038

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4SC(=O)CCCC[N+]5=CC=CC=C5.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4SC(=O)CCCC[N+]5=CC=CC=C5.[Br-]

InChI

InChI=1S/C36H31N3O5S2.BrH/c40-34(15-7-10-26-39-24-8-2-9-25-39)45-33-14-6-5-13-32(33)36(42)38-29-18-22-31(23-19-29)46(43,44)30-20-16-28(17-21-30)37-35(41)27-11-3-1-4-12-27;/h1-6,8-9,11-14,16-25H,7,10,15,26H2,(H-,37,38,41,42);1H