Mrv1718003271816042D          

 30 31  0  0  0  0            999 V2000
   -0.3571    1.8562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -3.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -3.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.3312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
 16  7  1  6  0  0  0
  8 20  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08609

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C(=O)C(C)(O)C(F)(F)F)C1=C(C)C=C(C=C1)S(=O)(=O)N(CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1

> <INCHI_KEY>
SHEIQJGQDUYUBE-GOSISDBHSA-N

> <FORMULA>
C19H21F3N2O4S

> <MOLECULAR_WEIGHT>
430.441

> <EXACT_MASS>
430.117412475

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25577403694092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.5750972416666675

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.00697943703441

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.453478272702405

> <JCHEM_PKA_STRONGEST_BASIC>
-5.224156780727246

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
104.05060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08609

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

$$$$