N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

• ChemBase ID: 158489
• Molecular Formular: C14H13Cl2N5O4S
• Molecular Mass: 418.25512
• Monoisotopic Mass: 417.00653028
• SMILES: Cc1ccc(c(c1Cl)NS(=O)(=O)c1nc2nc(cc(n2n1)OC)OC)Cl
• Canonical SMILES: COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C
• InChI: InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3
• InChIKey: VGHPMIFEKOFHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
• IUPAC Traditional name: metosulam
• Synonyms: N-(2,6-Dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide; Metosulam; N-(2,6-二氯-3-甲苯基)-5,7-二甲氧基-[1,2,4]三唑[1,5-a]嘧啶-2-磺酰胺; 磺草唑胺

Database IDs

• CAS Number: 139528-85-1
• MDL Number: MFCD01632342
• Beilstein Number: 6353876
• PubChem SID: 162252625; 24870026
• PubChem CID: 86422

CALCULATED PROPERTIES

• Acid pKa: 8.793962
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.4687252
• LogD (pH = 7.4): 3.4537284
• Log P: 3.4689207
• Molar Refractivity: 107.5271 cm^3
• Polarizability: 37.251915 Å^3
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H13Cl2N5O4S

DETAILS

Sigma Aldrich - 46317

Legal Information
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