11419598
  Mrv0541 09271209122D          

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    7.3659    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM002815

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]N(C([H])=O)C1=C([H])C(=C(C([H])=C1[H])C(=O)N(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)N([H])C(=O)N([H])C1=NC(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)

> <INCHI_KEY>
PXDNXJSDGQBLKS-UHFFFAOYSA-N

> <FORMULA>
C17H20N6O7S

> <MOLECULAR_WEIGHT>
452.442

> <EXACT_MASS>
452.111417714

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.38947727160564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.591436144666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.137536355881565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4654952585435908

> <JCHEM_PKA_STRONGEST_BASIC>
1.6769840089123276

> <JCHEM_POLAR_SURFACE_AREA>
168.91999999999996

> <JCHEM_REFRACTIVITY>
112.32160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-4-formamido-N,N-dimethylbenzamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3854

> <NAME>
Foramsulfuron

> <CAS>
173159-57-4

> <SYNONYMS>
1-(4,6-Dimethoxypyrimidin-2-yl)-3-[2-(dimethylcarbamoyl)-5-formamidophenylsulfonyl]urea; 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-formamido-N,N-dimethylbenzamide; 2-({[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-formamido-N,N-dimethylbenzamide; 2-[[[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-(formylamino)-N,N-dimethylbenzamide; 2-{[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-4-formamido-N,N-dimethylbenzamide; 2-{[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-4-(formylamino)-N,N-dimethylbenzamide; 2-{[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-4-formamido-N,N-dimethylbenzamide

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$