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Piperidine-4-sulfonic acid methyl-(1-methyl-piperidin-4-yl)-amide
Piperidine-4-sulfonic acid methyl-(1-methyl-piperidin-4-yl)-amide
ID: BP-11654
Supplier:BroadPharm

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SMILES:S(=O)(=O)(N(C1CCN(CC1)C)C)C1CCNCC1	
FORMULA: C12H25N3O2S
MASS: 275.4108
EXACT MASS: 275.1667481
INTERATOMIC DISTANCES

              S   1      N   2      C   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    0.7257     0.0000 
   C   3    0.6010     1.3143     0.0000 
   O   4    0.6010     1.1555     0.7313     0.0000 
   O   5    0.6010     0.9364     0.7313     1.1608     0.0000 
   N   6    2.2617     2.0426     2.4467     2.8614     1.7408     0.0000 
   C   7    1.1058     0.8702     1.4459     1.7037     0.7272     1.1991 
   C   8    1.6221     1.1488     2.0312     2.1952     1.3246     1.0401 
   C   9    1.3264     1.3782     1.4156     1.9042     0.7448     1.0390 
   N  10    1.7893     2.5124     1.2021     1.6279     1.8371     3.3465 
   C  11    1.9263     1.9009     1.9888     2.5050     1.3448     0.6004 
   C  12    2.1398     1.7408     2.4645     2.7321     1.7334     0.5993 
   C  13    0.9540     1.6503     0.6010     0.6010     1.3072     3.0408 
   C  14    1.1096     1.7385     0.6000     1.3285     0.8831     2.3090 
   C  15    1.2766     0.5975     1.8774     1.5622     1.5291     2.3379 
   C  16    1.6279     2.3051     1.0398     1.6797     1.4828     2.8172 
   C  17    1.5269     2.2399     1.0416     1.1917     1.7692     3.4430 
   C  18    2.8509     2.6368     2.9992     3.4487     2.3125     0.5981 

              C   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6004     0.0000 
   C   9    0.5993     1.0400     0.0000 
   N  10    2.5588     3.1590     2.3334     0.0000 
   C  11    1.0400     1.2027     0.6010     2.7877     0.0000 
   C  12    1.0389     0.6010     1.1997     3.5075     1.0400     0.0000 
   C  13    1.9894     2.5497     2.0144     1.0398     2.5898     3.0243 
   C  14    1.5654     2.1624     1.2919     1.0416     1.7636     2.4726 
   C  15    1.2989     1.3184     1.8762     3.0585     2.3277     1.9060 
   C  16    2.1628     2.7570     1.8407     0.6010     2.2399     3.0376 
   C  17    2.4875     3.0707     2.4041     0.6000     2.9354     3.5018 
   C  18    1.7972     1.5878     1.5840     3.8177     1.0350     1.0390 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0398     0.0000 
   C  15    2.1268     2.3323     0.0000 
   C  16    1.2000     0.6010     2.8902     0.0000 
   C  17    0.6010     1.2021     2.7275     1.0398     0.0000 
   C  18    3.5984     2.7983     2.9040     3.2587     3.9673     0.0000 




ATOMIC CHARGES
   S   1    0.0421770214
   N   2   -0.1592950434
   C   3    0.1486978514
   O   4   -0.1573394724
   O   5   -0.1573394724
   N   6   -0.2714128533
   C   7    0.0820169998
   C   8    0.0350636867
   C   9    0.0350636867
   N  10   -0.2179371441
   C  11    0.0735767504
   C  12    0.0735767504
   C  13    0.0440273441
   C  14    0.0440273441
   C  15    0.1144519032
   C  16    0.0905037067
   C  17    0.0905037067
   C  18    0.0896372341


BOND ANGLES
   2    1    3   N3  So2   C3    164.214
   2    1    4   N3  So2   O2    120.842
   2    1    5   N3  So2   O2     89.271
   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   N3   C3     87.227
   1    2   15  So2   N3   C3    149.354
   7    2   15   C3   N3   C3    123.419
   1    3   13  So2   C3   C3    105.056
   1    3   14  So2   C3   C3    135.000
  13    3   14   C3   C3   C3    119.944
  11    6   18   C3   N3   C3    119.429
  11    6   12   C3   N3   C3    120.185
  12    6   18   C3   N3   C3    120.386
   2    7    8   N3   C3   C3    101.144
   2    7    9   N3   C3   C3    138.648
   8    7    9   C3   C3   C3    120.208
   7    8   12   C3   C3   C3    119.702
   7    9   11   C3   C3   C3    120.090
  16   10   17   C3   N3   C3    119.944
   6   11    9   N3   C3   C3    119.714
   6   12    8   N3   C3   C3    120.101
   3   13   17   C3   C3   C3    120.113
   3   14   16   C3   C3   C3    119.944
  10   16   14   N3   C3   C3    120.113
  10   17   13   N3   C3   C3    119.944


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