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1-(4,6-dimethoxypyrimidin-2-yl)-3-{[2-(ethanesulfonyl)imidazo[1,2-a]pyridin-3-yl]sulfonyl}urea
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ChemBase ID:
156874
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Molecular Formular:
C16H18N6O7S2
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Molecular Mass:
470.48012
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Monoisotopic Mass:
470.06783895
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SMILES and InChIs
SMILES:
CCS(=O)(=O)c1c(n2ccccc2n1)S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
Canonical SMILES:
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC
InChI:
InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)
InChIKey:
RBSXHDIPCIWOMG-UHFFFAOYSA-N
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Cite this record
CBID:156874 http://www.chembase.cn/molecule-156874.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-{[2-(ethanesulfonyl)imidazo[1,2-a]pyridin-3-yl]sulfonyl}urea
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IUPAC Traditional name
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1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(ethanesulfonyl)imidazo[1,2-a]pyridin-3-ylsulfonyl]urea
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Synonyms
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1-(4,6-Dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylimidazol[1,2-a]pyridin-3-ylsulfonyl)urea
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Sulfosulfuron
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1-(4,6-二甲氧嘧啶-2-基)-3-(2-乙基磺酰基咪唑[1,2-a]-3-吡啶基磺酰基)脲
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磺酰磺隆
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CAS Number
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MDL 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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5.0069084
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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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0.44141996
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LogD (pH = 7.4)
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-0.0057788887
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Log P
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0.9237899
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Molar Refractivity
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111.1917 cm3
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Polarizability
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42.625 Å3
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Polar Surface Area
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170.95 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
Sigma Aldrich -
33307
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Legal Information PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH |
PATENTS
PATENTS
PubChem Patent
Google Patent