2-[({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)amino]-N,N-dimethylbenzamide

• ChemBase ID: 157544
• Molecular Formular: C16H20N6O6S
• Molecular Mass: 424.4316
• Monoisotopic Mass: 424.11650339
• SMILES: CN(C)C(=O)c1ccccc1NS(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C
• InChI: InChI=1S/C16H20N6O6S/c1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h5-9,20H,1-4H3,(H2,17,18,19,21,24)
• InChIKey: UCDPMNSCCRBWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)amino]-N,N-dimethylbenzamide
• IUPAC Traditional name: 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}amino)-N,N-dimethylbenzamide
• Synonyms: 1-(4,6-Dimethoxy-2-pyrimidinyl)-3-[2-(dimethylcarbamoyl)phenylsulfamoyl]urea; Orthosulfamuron; 1-(4,6-二甲氧基-2-嘧啶基)-3-[2-(二甲氨基甲酰)-苯氨基磺酰]脲; 嘧苯胺磺隆

Database IDs

• CAS Number: 213464-77-8
• MDL Number: MFCD09027340
• Beilstein Number: 11343666
• PubChem SID: 162251681
• PubChem CID: 11091168

CALCULATED PROPERTIES

• Acid pKa: 3.3147795
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.20878133
• LogD (pH = 7.4): -0.22919899
• Log P: 0.52414596
• Molar Refractivity: 105.2491 cm^3
• Polarizability: 39.416412 Å^3
• Polar Surface Area: 151.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H20N6O6S

DETAILS

Sigma Aldrich - 32427

Legal Information
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