3D structure for N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide (DB02610)

445770
  -OEChem-10051719583D

34 35  0     0  0  0  0  0  0999 V2000
   -5.9622    0.5440   -0.7043 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    2.2839    1.4629 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -2.3060    0.3002 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -1.9254   -1.7149 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    2.6517   -0.5524 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.5503   -2.1436 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -2.2044    0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5938    1.3034    0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249   -0.6355   -1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -0.0067    1.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989    1.6079   -1.9911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -0.2219    2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.0140    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.6438    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    0.0870   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -1.0249    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -1.3898   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    0.4675    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    1.2475    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -1.0881    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -1.0243   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.8329    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -0.8967   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    1.4388   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.3667   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -1.2322    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.4748    2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.9554    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -2.2555   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    1.0580    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -1.6150   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698    1.7016    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967    1.2858   -2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742    2.6096   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02610

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)

> <INCHI_KEY>
LRKSHOLYETXPGY-UHFFFAOYSA-N

> <FORMULA>
C14H9F5N2O3S

> <MOLECULAR_WEIGHT>
380.29

> <EXACT_MASS>
380.025403879

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011221971983368822

> <JCHEM_AVERAGE_POLARIZABILITY>
30.26133360135445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.0915757446666663

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.197695922697637

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949465706764437

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2752309578625938

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.88560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide (DB02610)

Structure for N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide (DB02610)