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

Systemtic Name: S-[2-[[4-(4-acetamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[[4-(4-acetamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[4-(4-acetamidophenyl)sulfonylanilino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[[4-(4-acetamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[4-(4-acetamidophenyl)sulfonylphenyl]carbamoyl]phenyl] ester bromide Formula: C31H30BrN3O5S2 MolecularWeight: 668.621

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4.[Br-]

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4.[Br-]

InChI

InChI=1S/C31H29N3O5S2.BrH/c1-23(35)32-24-12-16-26(17-13-24)41(38,39)27-18-14-25(15-19-27)33-31(37)28-9-3-4-10-29(28)40-30(36)11-5-8-22-34-20-6-2-7-21-34;/h2-4,6-7,9-10,12-21H,5,8,11,22H2,1H3,(H-,32,33,35,37);1H