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

• ChemBase ID: 157271
• Molecular Formular: C17H19N5O6S
• Molecular Mass: 421.42766
• Monoisotopic Mass: 421.10560435
• SMILES: COc1cc(nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)C1CC1)OC
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)C1CC1
• InChI: InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)
• InChIKey: OFSLKOLYLQSJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-cyclopropanecarbonylphenyl)sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
• IUPAC Traditional name: cyclosulfamuron
• Synonyms: N-{{[2-(Cyclopropylcarbonyl)phenyl]amino}sulfonyl}-N′-(4,6-dimethoxy-2-pyrimidinyl)urea; Cyclosulfamuron; N-{{[2-(环丙基羰基)苯基]氨基}磺酰基}-N′-(4,6-二甲氧基-2-嘧啶基)脲; 环丙嘧磺隆

Database IDs

• CAS Number: 136849-15-5
• MDL Number: MFCD03791028
• Beilstein Number: 9011949
• PubChem SID: 162251408
• PubChem CID: 6451137

CALCULATED PROPERTIES

• Acid pKa: 3.3151317
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.83068794
• LogD (pH = 7.4): 0.8102529
• Log P: 1.5640352
• Molar Refractivity: 104.1793 cm^3
• Polarizability: 39.551662 Å^3
• Polar Surface Area: 148.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H19N5O6S

DETAILS

Sigma Aldrich - 32743

Legal Information
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