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1-(4,6-dimethoxypyrimidin-2-yl)-3-{[3-(ethanesulfonyl)pyridin-2-yl]sulfonyl}urea
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ChemBase ID:
157100
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Molecular Formular:
C14H17N5O7S2
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Molecular Mass:
431.44408
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Monoisotopic Mass:
431.05693991
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SMILES and InChIs
SMILES:
CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
Canonical SMILES:
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC
InChI:
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
InChIKey:
MEFOUWRMVYJCQC-UHFFFAOYSA-N
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Cite this record
CBID:157100 http://www.chembase.cn/molecule-157100.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(4,6-dimethoxypyrimidin-2-yl)-3-{[3-(ethanesulfonyl)pyridin-2-yl]sulfonyl}urea
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IUPAC Traditional name
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Synonyms
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1-(4,6-Dimethoxy-2-pyrimidinyl)-3-[3-(ethylsulfonyl)-2-pyridylsulfonyl]urea
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Rimsulfuron
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N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(ethylsulfonyl)-2-pyridinesulfonamide
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Cato
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DPX-E 9636
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Matrix
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Rimsulfuron
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Tarot
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Titus
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Rimsulfuron
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1-(4,6-二甲氧基-2-嘧啶基)-3-[3-(乙磺酰基)-2-吡啶磺酰基]脲
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砜嘧磺隆
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CAS Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.948211
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H Acceptors
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10
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H Donor
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2
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LogD (pH = 5.5)
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0.3191584
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LogD (pH = 7.4)
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-0.100709476
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Log P
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0.8305229
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Molar Refractivity
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99.9031 cm3
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Polarizability
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38.760216 Å3
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Polar Surface Area
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166.54 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
TRC
Sigma Aldrich -
31658
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Legal Information PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Pennington, D., et al.: Environ. Sci. Technol., 39, 1119 (2005)
- • Wang, S., et al.: Food Control., 18, 731 (2005)
- • Wolters, A., et al.: Sci. Total Environ., 405, 269 (2005)
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PATENTS
PATENTS
PubChem Patent
Google Patent