Mrv0541 08291403402D          

 21 22  0  0  0  0            999 V2000
   -1.0547    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -2.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -2.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -1.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -2.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  3  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4490

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3

> <INCHI_KEY>
YXKMMRDKEKCERS-UHFFFAOYSA-N

> <FORMULA>
C13H13ClN4O2S

> <MOLECULAR_WEIGHT>
324.786

> <EXACT_MASS>
324.044774077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.268779939952687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.7994322483333336

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1122397530173704

> <JCHEM_POLAR_SURFACE_AREA>
78.99000000000001

> <JCHEM_REFRACTIVITY>
81.57199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4490

> <NAME>
Cyazofamid

> <CAS>
120116-88-3

> <SYNONYMS>
4-Chlor-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazol-1-sulfonamid; 4-Chlor-2-cyano-N,N-dimethyl-5-p-tolylimidazol-1-sulfonamid; 4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile; 4-chloro-2-cyano-N,N-dimethyl-5-p-tolylimidazole-1-sulfonamide; Cyamidazosulfamid

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Lachrymator; Synthetic Compound; Fungicide

$$$$