S-[2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Systemtic Name: S-[2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Openeye Name: S-[2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]anilino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]phenyl] ester Formula: C29H30N5O6S2+ MolecularWeight: 608.7084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4)OC

Isomeric SMILES

COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4)OC

InChI

InChI=1S/C29H29N5O6S2/c1-39-26-20-25(31-29(32-26)40-2)33-42(37,38)22-15-13-21(14-16-22)30-28(36)23-10-4-5-11-24(23)41-27(35)12-6-9-19-34-17-7-3-8-18-34/h3-5,7-8,10-11,13-18,20H,6,9,12,19H2,1-2H3,(H-,30,31,32,33,36)/p+1