3D structure for 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide (DB04180)

446238
  -OEChem-10051720303D

34 35  0     0  0  0  0  0  0999 V2000
   -5.4556    0.7963    0.1005 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.1449    2.5140 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    2.2662   -0.9736 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -1.9853   -1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499    0.5755   -1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412    0.3119    1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -1.2521    0.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    2.4650    0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.7095    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.8834   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    0.1506   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -0.6462    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -1.4216   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.4965   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -0.7534    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.0206   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.2363    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.2335    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.5533   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    1.2201    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    0.4331   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    1.3198   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -2.6055    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   -2.0166    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -0.7205    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -0.5840   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -1.0697    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    0.3225   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -0.1443    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -1.2391   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    1.9102    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.5106   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    3.0769   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    2.8946    1.1832 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 22  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
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04180

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
NTDFJEKGSGSXME-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>
-0.0011220484480966655

> <JCHEM_AVERAGE_POLARIZABILITY>
29.94696472690571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.347246630406016

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949516161390566

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2708064561473498

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-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 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide (DB04180)

Structure for 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide (DB04180)