3D structure for N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide (DB07505)

25113136
  -OEChem-10051721033D

61 63  0     1  0  0  0  0  0999 V2000
    1.4426   -0.7921    1.1795 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    0.5516   -1.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.7888    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -1.0029    2.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    4.0562   -1.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    0.6480    0.4327 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3077    1.8105   -0.8443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4917    1.8362   -2.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5852    3.2900   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    3.1525   -2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.9715   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    0.6416   -2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    0.9697    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.2970    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -2.0563    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    2.2824    2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467    2.6970    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -0.5499   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -2.7404   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -2.3682   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -0.5896   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -3.7367   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -3.3644   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -4.0486   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -1.3150    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    0.0994   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -1.3515    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    0.0630    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -0.6625    2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    1.4446   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.8866   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    3.5362    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    3.5647   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    3.4980   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    3.0951   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    1.5064   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    0.0505   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    4.8697   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -0.2792   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.7666   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.9846   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.1919    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    3.0855    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    1.4993    3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    3.2422    3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    2.1116    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193    1.9626    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.6721    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    2.7670    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -1.4854   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -0.4491   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.5152   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -1.8703    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -4.2688   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -3.6112   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648   -4.8249   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.8579    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704    0.6700   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -1.9167    3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0004    0.5999    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836   -0.6907    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 38  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  2  0  0  0  0
 20 53  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 29  2  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COCC2=CC=CC=C2)CNC[C@]1([H])CN(CC(C)C)S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1

> <INCHI_KEY>
DGURGFSAQIBQCO-FGZHOGPDSA-N

> <FORMULA>
C23H32N2O3S

> <MOLECULAR_WEIGHT>
416.577

> <EXACT_MASS>
416.21336359

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999133879722304

> <JCHEM_AVERAGE_POLARIZABILITY>
46.010742006721784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.309729451

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.062384161564394

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
117.69340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-03 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-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide (DB07505)

Structure for N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide (DB07505)