3D structure for N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide (DB07670)

447297
  -OEChem-10051721073D

40 42  0     1  0  0  0  0  0999 V2000
    1.7292    1.7529    0.6922 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    2.2428   -0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    2.4342    1.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.0602    0.9262 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.8581   -1.4898   -0.6765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -2.0688   -1.8786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.7199   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.7469    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -0.2910    1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -0.7668   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -1.7234    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    1.8277    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    1.6609   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.7367   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155   -1.6235   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    1.8225    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.6558   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -1.6909    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -1.9822   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.7315   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.9214    2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -2.2125    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -2.1820    1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -1.3777    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.1360    2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0844    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -0.2713   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    1.8862    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    1.6013   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -1.9419   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    1.8842    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.5900   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -1.5611    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -1.9996   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    1.1580   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351    1.2667   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039    2.7561   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -1.9119    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -2.4118   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -2.3631    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07670

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C1=CC=NN1C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3

> <INCHI_KEY>
KRHPBWNETCEFGS-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O2S

> <MOLECULAR_WEIGHT>
327.401

> <EXACT_MASS>
327.104147493

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2346017006171983e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16358867119075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.3731180700000007

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0915322326959016

> <JCHEM_POLAR_SURFACE_AREA>
55.2

> <JCHEM_REFRACTIVITY>
90.44310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide (DB07670)

Structure for N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide (DB07670)