S-[2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide

Systemtic Name: S-[2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide Openeye Name: S-[2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide CAS Name: 6-(1-pyridin-1-iumyl)hexanethioic acid S-[2-[oxo-[(4-sulfamoylphenyl)methylamino]methyl]phenyl] ester bromide IUPAC Name: S-[2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate bromide Traditional Name: 6-pyridin-1-ium-1-ylhexanethioic acid S-[2-[(4-sulfamoylbenzyl)carbamoyl]phenyl] ester bromide Formula: C25H28BrN3O4S2 MolecularWeight: 578.54152

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CCCCCC(=O)SC2=CC=CC=C2C(=O)NCC3=CC=C(C=C3)S(=O)(=O)N.[Br-]

Isomeric SMILES

C1=CC=[N+](C=C1)CCCCCC(=O)SC2=CC=CC=C2C(=O)NCC3=CC=C(C=C3)S(=O)(=O)N.[Br-]

InChI

InChI=1S/C25H27N3O4S2.BrH/c26-34(31,32)21-14-12-20(13-15-21)19-27-25(30)22-9-4-5-10-23(22)33-24(29)11-3-1-6-16-28-17-7-2-8-18-28;/h2,4-5,7-10,12-15,17-18H,1,3,6,11,16,19H2,(H2-,26,27,30,31,32);1H