S-[2-[[4-(ethanoylsulfamoyl)phenyl]carbamoyl]-6-sulfanyl-phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide

Systemtic Name: S-[2-[[4-(ethanoylsulfamoyl)phenyl]carbamoyl]-6-sulfanyl-phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]-6-sulfanyl-phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[4-(acetylsulfamoyl)anilino]-oxomethyl]-6-mercaptophenyl] ester bromide IUPAC Name: S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]-6-sulfanylphenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]-6-mercapto-phenyl] ester bromide Formula: C25H26BrN3O5S3 MolecularWeight: 624.59004

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)S)SC(=O)CCCC[N+]3=CC=CC=C3.[Br-]

Isomeric SMILES

CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)S)SC(=O)CCCC[N+]3=CC=CC=C3.[Br-]

InChI

InChI=1S/C25H25N3O5S3.BrH/c1-18(29)27-36(32,33)20-13-11-19(12-14-20)26-25(31)21-8-7-9-22(34)24(21)35-23(30)10-3-6-17-28-15-4-2-5-16-28;/h2,4-5,7-9,11-16H,3,6,10,17H2,1H3,(H2-,26,27,29,31,34);1H