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3-((4-methoxyphenylsulfonyl)methyl)piperidine
3-((4-methoxyphenylsulfonyl)methyl)piperidine
ID: BP-11660
Supplier:BroadPharm

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SMILES:S(=O)(=O)(c1ccc(cc1)OC)CC1CNCCC1	
FORMULA: C13H19NO3S
MASS: 269.3599
EXACT MASS: 269.1085645
INTERATOMIC DISTANCES

              S   1      C   2      C   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.8013     0.0000 
   C   3    0.6010     1.4011     0.0000 
   O   4    0.6010     1.1538     0.7313     0.0000 
   O   5    0.6010     1.0835     0.7313     1.1608     0.0000 
   N   6    1.8020     2.2633     1.5878     2.2661     1.2316     0.0000 
   C   7    1.2177     0.6015     1.7930     1.3054     1.6419     2.8503 
   C   8    1.2158     0.5984     1.7618     1.6958     1.2083     2.1742 
   C   9    1.0400     1.7587     0.5993     1.3278     0.7479     1.0400 
   C  10    2.0017     1.2004     2.6011     2.2773     2.1900     3.2154 
   C  11    1.7771     1.0372     2.3458     2.1910     1.8078     2.7078 
   C  12    1.7788     1.0399     2.3696     1.9053     2.1227     3.2759 
   C  13    1.2027     1.7065     1.0401     1.6812     0.6418     0.5993 
   O  14    2.5988     1.7974     3.1981     2.8589     2.7702     3.7437 
   C  15    2.1629     2.7393     1.7991     2.5259     1.6619     0.5952 
   C  16    1.5895     2.3447     1.0400     1.7379     1.3478     1.1997 
   C  17    2.9423     2.1579     3.5265     3.2841     3.0045     3.8324 
   C  18    2.0800     2.7763     1.5876     2.3084     1.7091     1.0389 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0409     0.0000 
   C   9    2.2502     1.9554     0.0000 
   C  10    1.0413     1.0413     2.9173     0.0000 
   C  11    1.2008     0.6002     2.5554     0.6008     0.0000 
   C  12    0.6002     1.2023     2.7877     0.6024     1.0409     0.0000 
   C  13    2.2793     1.7107     0.6005     2.7411     2.2857     2.7377 
   O  14    1.5855     1.5879     3.5045     0.5970     1.0399     1.0372 
   C  15    3.3034     2.7221     1.1998     3.7609     3.2753     3.7725 
   C  16    2.8069     2.5560     0.6010     3.5147     3.1557     3.3624 
   C  17    2.0744     1.7974     3.7523     1.0331     1.1972     1.5835 
   C  18    3.2875     2.8867     1.0401     3.8959     3.4735     3.8134 

              C  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    3.2986     0.0000 
   C  15    1.0350     4.3045     0.0000 
   C  16    1.0390     4.1036     1.0401     0.0000 
   C  17    3.4587     0.5984     4.4162     4.3523     0.0000 
   C  18    1.1991     4.4691     0.6033     0.5994     4.6547     0.0000 




ATOMIC CHARGES
   S   1    0.0087034304
   C   2    0.1058599871
   C   3    0.1573010218
   O   4   -0.1686267886
   O   5   -0.1686267886
   N   6   -0.2179951548
   C   7    0.0214537675
   C   8    0.0214537675
   C   9    0.0414910137
   C  10    0.1388134614
   C  11    0.0382170927
   C  12    0.0382170927
   C  13    0.0904161207
   O  14   -0.4714259301
   C  15    0.0886979045
   C  16    0.0046775460
   C  17    0.2524665768
   C  18    0.0189058794


BOND ANGLES
   2    1    3  Car  So2   C3    175.151
   2    1    4  Car  So2   O2    109.906
   2    1    5  Car  So2   O2    100.207
   3    1    4   C3  So2   O2     74.944
   3    1    5   C3  So2   O2     74.944
   4    1    5   O2  So2   O2    149.887
   1    2    7  So2  Car  Car    119.779
   1    2    8  So2  Car  Car    119.897
   7    2    8  Car  Car  Car    120.324
   1    3    9  So2   C3   C3    120.090
  13    6   15   C3   N3   C3    120.106
   2    7   12  Car  Car  Car    119.843
   2    8   11  Car  Car  Car    119.839
   3    9   13   C3   C3   C3    120.206
   3    9   16   C3   C3   C3    120.090
  13    9   16   C3   C3   C3    119.705
  11   10   14  Car  Car   O3    120.482
  11   10   12  Car  Car  Car    119.803
  12   10   14  Car  Car   O3    119.715
   8   11   10  Car  Car  Car    120.221
   7   12   10  Car  Car  Car    119.969
   6   13    9   N3   C3   C3    120.197
  10   14   17  Car   O3   C3    119.579
   6   15   18   N3   C3   C3    120.185
   9   16   18   C3   C3   C3    120.092
  15   18   16   C3   C3   C3    119.716


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


CHIRAL ATOMS
  18   15    6   13      0.026