Molecule ID: 86416

IUPAC Name: 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid

Description: The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by a (2-carboxy-6-methylphenyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding methyl ester proherbicide) to control annual and perennial broad-leaved weeds in sugar beet and other crops. It has a role as an agrochemical, 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 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound.

SMILES: Cc1cccc(C(=O)O)c1S(=O)(=O)NC(O)=Nc1nc(OCC(F)(F)F)nc(N(C)C)n1

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

InChI: InChI=1S/C16H17F3N6O6S/c1-8-5-4-6-9(11(26)27)10(8)32(29,30)24-14(28)21-12-20-13(25(2)3)23-15(22-12)31-7-16(17,18)19/h4-6H,7H2,1-3H3,(H,26,27)(H2,20,21,22,23,24,28)

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 2.8