3D structure for N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE (DB07742)

1700
  -OEChem-10051721083D

34 35  0     0  0  0  0  0  0999 V2000
   -5.3868    0.7500   -0.2998 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    1.5342    1.6181 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    2.4952   -0.3675 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -2.5363    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366   -0.1915   -1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9155    1.1644    0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -0.6363    1.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    2.1450   -1.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -1.0129    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -0.9026    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    0.1148   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -0.4783    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.4323    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -1.2966   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.0001    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -0.7879   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.5088    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    0.7853    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -1.2524   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    1.2797   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -0.7581   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    0.5079   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -2.1039    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -0.6049    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    0.2901    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.9941   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    0.3104    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -1.1027   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    1.2101    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -2.2418   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392   -1.3593   -2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    0.8929   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    2.1344   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    3.0592   -0.7748 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  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07742

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QASSMVGOSBNFQY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
QASSMVGOSBNFQY-UHFFFAOYSA-N

> <FORMULA>
C14H12F2N2O3S

> <MOLECULAR_WEIGHT>
326.318

> <EXACT_MASS>
326.05366936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011220639238770508

> <JCHEM_AVERAGE_POLARIZABILITY>
29.940753041881017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,3-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.312865851049144

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949511600223834

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2708781656732477

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE (DB07742)

Structure for N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE (DB07742)