1-(4,6-dimethoxypyrimidin-2-yl)-3-[methanesulfonyl(methyl)sulfamoyl]urea

• ChemBase ID: 156973
• Molecular Formular: C9H15N5O7S2
• Molecular Mass: 369.3747
• Monoisotopic Mass: 369.04128985
• SMILES: CN(S(=O)(=O)C)S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C
• InChI: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)
• InChIKey: CTTHWASMBLQOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methanesulfonyl(methyl)sulfamoyl]urea
• IUPAC Traditional name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methanesulfonyl(methyl)sulfamoyl]urea
• Synonyms: 1-(4,6-Dimethoxypyrimidin-2-yl)-3-(N-mesyl-N-methylsulfamoyl)urea; Amidosulfuron; 1-(4,6-二甲氧基-2-嘧啶基)-3-(N-甲基甲磺酰胺磺酰基)脲; 酰嘧磺隆

Database IDs

• CAS Number: 120923-37-7
• MDL Number: MFCD01310639
• PubChem SID: 162251110
• PubChem CID: 91777

CALCULATED PROPERTIES

• Acid pKa: 3.0388794
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.6909742
• LogD (pH = 7.4): -1.7016318
• Log P: -0.96547806
• Molar Refractivity: 79.7666 cm^3
• Polarizability: 31.407068 Å^3
• Polar Surface Area: 156.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Risk Statements: 52/53
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332-H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H15N5O7S2

DETAILS

Sigma Aldrich - 33588

Legal Information
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