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

Systemtic Name: S-[2-[[4-(4-nitrophenyl)sulfonylphenyl]carbamoyl]-6-sulfanyl-phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[[4-(4-nitrophenyl)sulfonylphenyl]carbamoyl]-6-sulfanyl-phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-mercapto-6-[[4-(4-nitrophenyl)sulfonylanilino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[[4-(4-nitrophenyl)sulfonylphenyl]carbamoyl]-6-sulfanylphenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-mercapto-6-[(4-nosylphenyl)carbamoyl]phenyl] ester bromide Formula: C29H26BrN3O6S3 MolecularWeight: 688.63224

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CCCCC(=O)SC2=C(C=CC=C2S)C(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-].[Br-]

Isomeric SMILES

C1=CC=[N+](C=C1)CCCCC(=O)SC2=C(C=CC=C2S)C(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C29H25N3O6S3.BrH/c33-27(9-2-5-20-31-18-3-1-4-19-31)40-28-25(7-6-8-26(28)39)29(34)30-21-10-14-23(15-11-21)41(37,38)24-16-12-22(13-17-24)32(35)36;/h1,3-4,6-8,10-19H,2,5,9,20H2,(H-,30,34,39);1H