4-chloro-2-cyano-N,N-bis(2H3)methyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide

• ChemBase ID: 165147
• Molecular Formular: C13H13ClN4O2S
• Molecular Mass: 324.78592
• Monoisotopic Mass: 324.04477436
• SMILES: c1(nc(n(c1c1ccc(cc1)C)S(=O)(=O)N(C)C)C#N)Cl
• Canonical SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
• InChI: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
• InChIKey: YXKMMRDKEKCERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-cyano-N,N-bis(^2H₃)methyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide
• IUPAC Traditional name: 4-chloro-2-cyano-N,N-bis(^2H₃)methyl-5-(4-methylphenyl)imidazole-1-sulfonamide
• Synonyms: 4-Chloro-2-cyano-N,N-(dimethyl-d6)-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide; 4-Chloro-2-cyano-N,N-(dimethyl-d6)-5-p-tolylimidazole-1-sulfonamide; BAS 54500F-d6; Cyamidazosulfamid-d6; Docious-d6; Fendazosulam-d6; IKF 916-d6; Mildicut-d6; Ranman-d6; Cyazofamid-d6

Database IDs

• PubChem SID: 162259280
• PubChem CID: 71315057

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7994317
• LogD (pH = 7.4): 1.7994323
• Log P: 1.7994323
• Molar Refractivity: 81.572 cm^3
• Polarizability: 33.034847 Å^3
• Polar Surface Area: 78.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C987602

Labelled Cyazofamid (C987600). Cyazofamid is a imidazole fungicide for use on food crops.

REFERENCES

• Mitani, S., et al.: Pestic. Biochem. Physiol., 71, 107 (2001)
• Mitani, S., et al.: Agrochem. Jpn., 78, 17 (2001)