S-[2-[[3-(3-acetamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide

Systemtic Name: S-[2-[[3-(3-acetamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[[3-(3-acetamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[3-(3-acetamidophenyl)sulfonylanilino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[[3-(3-acetamidophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[3-(3-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(=CC=C1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4.[Br-]

Isomeric SMILES

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

InChI

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