Molecule ID: 86290102

IUPAC Name: 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid

Description: The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, a member of pyrazoles and an organosulfonic acid.

SMILES: Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)(=O)O

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

InChI: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 1.0