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1-benzhydryl-3-(methylsulfonyl)azetidine
1-benzhydryl-3-(methylsulfonyl)azetidine
ID: BP-11864
Supplier:BroadPharm

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SMILES:N1(CC(S(=O)(=O)C)C1)C(c1ccccc1)c1ccccc1	
FORMULA: C17H19NO2S
MASS: 301.4033
EXACT MASS: 301.1136499
INTERATOMIC DISTANCES

              N   1      S   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   S   2    1.4459     0.0000 
   C   3    0.8500     0.5959     0.0000 
   C   4    0.6010     1.1058     0.6010     0.0000 
   C   5    0.6010     1.1058     0.6010     0.8500     0.0000 
   C   6    0.6000     2.0459     1.4500     1.1096     1.1096     0.0000 
   O   7    1.5654     0.6000     0.8456     1.4467     1.0358     2.1321 
   O   8    2.0459     0.6000     1.1959     1.6757     1.6757     2.6459 
   C   9    1.0341     2.3980     1.8206     1.3240     1.6221     0.5953 
   C  10    1.0341     2.3980     1.8207     1.6221     1.3240     0.5954 
   C  11    1.8207     0.5974     1.0342     1.3241     1.6222     2.4021 
   C  12    1.1964     2.2902     1.7795     1.7835     1.1905     1.0375 
   C  13    1.5825     2.9867     2.4020     2.1392     1.9230     1.0341 
   C  14    1.5825     2.9867     2.4020     1.9230     2.1392     1.0341 
   C  15    1.1964     2.2902     1.7795     1.1905     1.7835     1.0375 
   C  16    2.0740     3.4037     2.8419     2.6591     2.3037     1.5831 
   C  17    2.0740     3.4037     2.8419     2.3037     2.6591     1.5831 
   C  18    1.7974     2.8128     2.3401     1.7404     2.3829     1.5861 
   C  19    1.7975     2.8129     2.3402     2.3829     1.7404     1.5862 
   C  20    2.1601     3.3290     2.8163     2.7610     2.2303     1.7975 
   C  21    2.1600     3.3289     2.8162     2.2302     2.7610     1.7974 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    0.8485     0.0000 
   C   9    2.5943     2.9867     0.0000 
   C  10    2.3432     2.9867     1.0333     0.0000 
   C  11    1.1562     0.5974     2.6417     2.8366     0.0000 
   C  12    2.0880     2.8381     1.5828     0.6010     2.8105     0.0000 
   C  13    2.9429     3.5792     1.1949     0.6000     3.4024     1.0398 
   C  14    3.1465     3.5792     0.6000     1.1949     3.2417     1.7959 
   C  15    2.6172     2.8381     0.6011     1.5829     2.3989     2.0750 
   C  16    3.2711     3.9793     1.7959     1.0398     3.8677     1.2000 
   C  17    3.6318     3.9793     1.0399     1.7960     3.5798     2.3970 
   C  18    3.1846     3.3289     1.0417     2.0750     2.8397     2.6131 
   C  19    2.5302     3.3290     2.0750     1.0417     3.3592     0.6011 
   C  20    3.0939     3.8694     2.1600     1.2021     3.8489     1.0399 
   C  21    3.6485     3.8694     1.2021     2.1600     3.4050     2.7474 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0333     0.0000 
   C  15    1.7960     1.0399     0.0000 
   C  16    0.6010     1.5828     2.3970     0.0000 
   C  17    1.5829     0.6011     1.2000     2.0750     0.0000 
   C  18    2.1600     1.2021     0.6010     2.7474     1.0398     0.0000 
   C  19    1.2021     2.1600     2.6132     1.0399     2.7475     3.1167 
   C  20    1.0417     2.0750     2.7475     0.6011     2.6132     3.1739 
   C  21    2.0750     1.0417     1.0398     2.6131     0.6010     0.6000 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    0.6000     0.0000 
   C  21    3.1739     3.1167     0.0000 



ATOMIC CHARGES
   N   1   -0.2637860771
   S   2   -0.0071952018
   C   3    0.1609291805
   C   4    0.0978165291
   C   5    0.0978165291
   C   6    0.1030743282
   O   7   -0.1728894367
   O   8   -0.1728894367
   C   9   -0.0036295867
   C  10   -0.0036295867
   C  11    0.1760854389
   C  12   -0.0026471374
   C  13   -0.0026471374
   C  14   -0.0026471374
   C  15   -0.0026471374
   C  16   -0.0002691978
   C  17   -0.0002691978
   C  18   -0.0002691978
   C  19   -0.0002691978
   C  20   -0.0000186698
   C  21   -0.0000186698


BOND ANGLES
   4    1    5   C3   N3   C3     90.000
   4    1    6   C3   N3   C3    135.000
   5    1    6   C3   N3   C3    135.000
   3    2    7   C3  So2   O2     90.000
   3    2    8   C3  So2   O2    179.974
   3    2   11   C3  So2   C3    120.145
   7    2    8   O2  So2   O2     90.000
   7    2   11   O2  So2   C3    149.855
   8    2   11   O2  So2   C3     59.855
   2    3    4  So2   C3   C3    135.000
   2    3    5  So2   C3   C3    135.000
   4    3    5   C3   C3   C3     90.000
   1    4    3   N3   C3   C3     90.000
   1    5    3   N3   C3   C3     90.000
   1    6    9   N3   C3  Car    119.795
   1    6   10   N3   C3  Car    119.790
   9    6   10  Car   C3  Car    120.415
   6    9   14   C3  Car  Car    119.795
   6    9   15   C3  Car  Car    120.266
  14    9   15  Car  Car  Car    119.939
   6   10   12   C3  Car  Car    120.266
   6   10   13   C3  Car  Car    119.790
  12   10   13  Car  Car  Car    119.944
  10   12   19  Car  Car  Car    120.118
  10   13   16  Car  Car  Car    119.944
   9   14   17  Car  Car  Car    119.939
   9   15   18  Car  Car  Car    120.118
  13   16   20  Car  Car  Car    120.118
  14   17   21  Car  Car  Car    120.118
  15   18   21  Car  Car  Car    119.944
  12   19   20  Car  Car  Car    119.939
  16   20   19  Car  Car  Car    119.939
  17   21   18  Car  Car  Car    119.944


TORSION ANGLES
   7    2    3    4    179.974
   7    2    3    5      0.026
   8    2    3    4    180.000
   8    2    3    5    180.000
  11    2    3    4      0.026
  11    2    3    5    179.974
   2    3    4    1    179.974
   5    3    4    1      0.026
   3    4    1    5      0.026
   3    4    1    6    179.974
   3    5    1    4      0.026
   3    5    1    6    179.974
   9    6    1    4      0.026
   9    6    1    5    179.974
  10    6    1    4    179.974
  10    6    1    5      0.026
  14    9    6    1    179.974
  14    9    6   10      0.026
  15    9    6    1      0.026
  15    9    6   10    179.974
  12   10    6    1      0.026
  12   10    6    9    179.974
  13   10    6    1    179.974
  13   10    6    9      0.026
  19   12   10    6    179.974
  19   12   10   13      0.026
  16   13   10    6    179.974
  16   13   10   12      0.026
  17   14    9    6    179.974
  17   14    9   15      0.026
  18   15    9    6    179.974
  18   15    9   14      0.026
  20   16   13   10      0.026
  21   17   14    9      0.026
  21   18   15    9      0.026
  20   19   12   10      0.026
  19   20   16   13      0.026
  17   21   18   15      0.026
   1    5    3    2    179.974
   1    5    3    4      0.026
  18   21   17   14      0.026
  16   20   19   12      0.026