Rimsulfuron - analytical standard , CAS No.122931-48-0

CAS: 122931-48-0 Cat. No.: R114592 Molecular Weight: 431.44 Beilstein Registry Number: 7501778 EC Number: 602-908-8 PubChem CID: 91779

GRADE & PURITY Analytical standard

Synonyms

NCGC00163825-01 | DTXSID1032642 | 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea | 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonyl-urea | HY-133085 | USAF B-45 | DPX-E9636 | RIMSULFURON [MI] | UNII-462J

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NCGC00163825-01 | DTXSID1032642 | 1-(4, 6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea | 1-(4, 6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonyl-urea | HY-133085 | USAF B-45 | DPX-E9636 | RIMSULFURON [MI] | UNII-462J

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
• IUPAC Name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea
• InChIKey: MEFOUWRMVYJCQC-UHFFFAOYSA-N
• INCHI: 1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
• Isomeric SMILES: CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
• WGK Germany: 1
• RTECS: UT7900000
• PubChem CID: 91779
• Molecular Weight: 431.44
• Beilstein: 7501778

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinesulfonamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinesulfonamides
• Alternative Parents: Sulfonylureas Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Sulfones Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine-2-sulfonamide - Alkyl aryl ether - Sulfonylurea - Pyrimidine - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Ether - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups.
• External Descriptors: Sulfonylurea herbicides

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Zea mays (820 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Elymus repens (18 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): >200 °C
• Flash Point(°C): >200°C
• Molecular Weight: 431.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 431.057 Da
• Monoisotopic Mass: 431.057 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 722.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jianan Liu, Jinjin Cheng, Chunli Zhou, Liya Ma, Xiaolong Chen, Yong Li, Xing Sun, Xiaolong Yan, Renhua Geng, Qun Wan, Xiangyang Yu.  (2022)  Uptake kinetics and subcellular distribution of three classes of typical pesticides in rice plants.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:36374729] [10.1016/j.scitotenv.2022.159826]

2. Guang Yang, Jianqiang Zhang, Suhua Yu, Chunjuan Huang, Xin Song, Renjie Xu.  (2020)  Study on the Determination and Correlation of Rimsulfuron Solubility in Four Aqueous Cosolvent Mixtures of Methanol, Ethanol, Ethylene Glycol, and N,N-Dimethylformamide.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.0c00632]

3. Shan Zhou, Jinlong Song, Weiwei Dong, Yingchun Mu, Qi Zhang, Ziwen Fan, Yanwei Wang, Delong Kong, Yiqing Zhou, Xu Jiang, Bin Zhao, Gang Han, Zhiyong Ruan.  (2017)  Nicosulfuron Biodegradation by a Novel Cold-Adapted Strain Oceanisphaera psychrotolerans LAM-WHM-ZC.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:29111703] [10.1021/acs.jafc.7b04022]