2-chloro-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzamide

• ChemBase ID: 157540
• Molecular Formular: C17H17ClF4N4O5S
• Molecular Mass: 500.8522928
• Monoisotopic Mass: 500.05443122
• SMILES: CC(C)N(C)S(=O)(=O)NC(=O)c1cc(c(cc1Cl)F)n1c(=O)cc(n(c1=O)C)C(F)(F)F
• Canonical SMILES: Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F
• InChI: InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)
• InChIKey: GNHDVXLWBQYPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzamide
• IUPAC Traditional name: 2-chloro-4-fluoro-N-[isopropyl(methyl)sulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
• Synonyms: 2-Chloro-5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-4-fluoro-N-{[methyl(1-methylethyl)amino]sulfonyl}benzamide; N′-{2-Chloro-4-fluoro-5-[1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl}-N-isopropyl-N-methylsulfamide; Saflufenacil; 2-氯-5-[3,6-二氢-3-甲基-2,6-二氧代-4-(三氟甲基)-1(2H)-嘧啶基]-4-氟代-N-{[甲基(1-甲基乙基)氨基]磺酰基}苯甲酰胺; N′-{2-氯-4-氟代-5-[1,2,3,6-四氢-3-甲基-2,6-二氧代-4-(三氟甲基)嘧啶-1-基]苯甲酰基}-N-异丙基-N-甲磺酰胺; 嘧啶肟草醚

Database IDs

• CAS Number: 372137-35-4
• MDL Number: MFCD16875523
• Beilstein Number: 11326826
• PubChem SID: 162251677
• PubChem CID: 11571392

CALCULATED PROPERTIES

• Acid pKa: 4.097626
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0657138
• LogD (pH = 7.4): 0.9548285
• Log P: 1.8960953
• Molar Refractivity: 107.0629 cm^3
• Polarizability: 39.829933 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 50/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H17ClF4N4O5S

DETAILS

Sigma Aldrich - 32435

Legal Information
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