methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-(methanesulfonamidomethyl)benzoate

• ChemBase ID: 156914
• Molecular Formular: C17H21N5O9S2
• Molecular Mass: 503.50674
• Monoisotopic Mass: 503.07806928
• SMILES: COc1cc(nc(n1)NC(=O)NS(=O)(=O)c1cc(ccc1C(=O)OC)CNS(=O)(=O)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)CNS(=O)(=O)C
• InChI: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
• InChIKey: NIFKBBMCXCMCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-(methanesulfonamidomethyl)benzoate
• IUPAC Traditional name: methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-4-(methanesulfonamidomethyl)benzoate
• Synonyms: Mesosulfuron-methyl; 甲磺胺磺隆

Database IDs

• CAS Number: 208465-21-8
• MDL Number: MFCD04112616
• PubChem SID: 162251051; 24860994
• PubChem CID: 11409499

CALCULATED PROPERTIES

• Acid pKa: 3.4633095
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -0.36635044
• LogD (pH = 7.4): -0.3952005
• Log P: 0.5475629
• Molar Refractivity: 116.6208 cm^3
• Polarizability: 45.292683 Å^3
• Polar Surface Area: 191.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

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): C17H21N5O9S2

DETAILS

Sigma Aldrich - 34178

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH