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4-((2-methoxyphenylsulfonyl)methyl)piperidine
4-((2-methoxyphenylsulfonyl)methyl)piperidine
ID: BP-11588
Supplier:BroadPharm

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SMILES:c1ccc(c(c1)S(=O)(=O)CC1CCNCC1)OC	
FORMULA: C13H19NO3S
MASS: 269.3599
EXACT MASS: 269.1085645
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    2.0748     2.1598     1.7968     1.1969     1.0356     1.5839 
   C   8    2.6098     2.7440     2.3948     1.7948     1.5819     2.0730 
   C   9    3.1122     3.1693     2.7440     2.1578     2.0730     2.6100 
   C  10    3.6442     3.7415     3.3353     2.7441     2.6099     3.1123 
   N  11    3.7415     3.9291     3.5948     2.9948     2.7441     3.1694 
   C  12    3.3352     3.5947     3.3358     2.7448     2.3948     2.7440 
   C  13    2.7440     2.9948     2.7448     2.1587     1.7948     2.1578 
   O  14    1.7979     1.5854     1.0374     0.5979     1.0375     1.5855 
   C  15    2.1598     2.0748     1.5839     1.0356     1.1969     1.7968 
   S  16    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   O  17    1.3958     1.7935     1.7811     1.3636     0.7687     0.7971 
   O  18    2.0837     2.3686     2.1833     1.6295     1.1776     1.4933 

              C   7      C   8      C   9      C  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5979     0.0000 
   C   9    1.0374     0.6000     0.0000 
   C  10    1.5855     1.0393     0.6001     0.0000 
   N  11    1.7980     1.2001     1.0393     0.6000     0.0000 
   C  12    1.5855     1.0392     1.2000     1.0393     0.6001     0.0000 
   C  13    1.0375     0.6000     1.0392     1.2001     1.0393     0.6000 
   O  14    1.0375     1.5836     1.7958     2.3959     2.7455     2.6116 
   C  15    0.6000     1.0375     1.1979     1.7980     2.1614     2.0767 
   S  16    0.5979     1.0356     1.5839     2.0749     2.1599     1.7968 
   O  17    1.1776     1.4919     2.0824     2.5015     2.4633     1.9892 
   O  18    0.7687     0.7962     1.3948     1.7515     1.6966     1.2515 

              C  13      O  14      C  15      S  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    2.0749     0.0000 
   C  15    1.5859     0.5979     0.0000 
   S  16    1.1969     1.1980     1.0375     0.0000 
   O  17    1.4270     1.7000     1.6295     0.5979     0.0000 
   O  18    0.6666     1.7000     1.3636     0.5979     0.7686     0.0000 




ATOMIC CHARGES
   C   1    0.0015210957
   C   2    0.0031940288
   C   3    0.0382358071
   C   4    0.1556665943
   C   5    0.1394059465
   C   6    0.0214431984
   C   7    0.1560780620
   C   8    0.0269110362
   C   9    0.0206110229
   C  10    0.0887510187
   N  11   -0.2180494416
   C  12    0.0887510187
   C  13    0.0206110229
   O  14   -0.4701277361
   C  15    0.2525276142
   S  16    0.0115331802
   O  17   -0.1685317345
   O  18   -0.1685317345


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4   14  Car  Car   O3    119.995
   5    4   14  Car  Car   O3    120.004
   3    4    5  Car  Car  Car    120.001
   4    5   16  Car  Car  So2    120.004
   6    5   16  Car  Car  So2    119.995
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    119.999
   8    7   16   C3   C3  So2    119.992
   7    8    9   C3   C3   C3    119.995
   7    8   13   C3   C3   C3    120.004
   9    8   13   C3   C3   C3    120.001
   8    9   10   C3   C3   C3    120.003
   9   10   11   C3   C3   N3    119.996
  10   11   12   C3   N3   C3    119.996
  11   12   13   N3   C3   C3    120.003
   8   13   12   C3   C3   C3    120.001
   4   14   15  Car   O3   C3    119.992
   5   16    7  Car  So2   C3    119.992
   5   16   17  Car  So2   O2     80.005
   5   16   18  Car  So2   O2    160.003
   7   16   17   C3  So2   O2    160.003
   7   16   18   C3  So2   O2     80.005
  17   16   18   O2  So2   O2     79.999


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