Molecule ID: 91762

IUPAC Name: 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

Description: The molecule is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carboxyphenyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of pyrimidines, an organochlorine pesticide, an aromatic ether and a sulfamoylbenzoate.

SMILES: COc1cc(Cl)nc(N=C(O)NS(=O)(=O)c2ccccc2C(=O)O)n1

SELFIES: [C][O][C][=C][C][Branch1][C][Cl][=N][C][Branch2][Ring1][O][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)

Molecular Properties:
- Polar Surface Area: 156.0 Ų
- LogP: 2.0