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Products Information


ID: 1701407931
Supplier:Focus Synthesis LLC.

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SMILES:S(=O)(=O)(N1C(CC1)CNC(=O)OC(C)(C)C)c1cc(Br)ccc1	
FORMULA: C15H21BrN2O4S
MASS: 405.3072
EXACT MASS: 404.0405402
INTERATOMIC DISTANCES

              S   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    0.8375     0.0000 
   C   3    0.8126     1.6500     0.0000 
   C   4    2.9327     2.8254     3.2575     0.0000 
   C   5    1.5215     0.8194     2.2946     2.3118     0.0000 
   C   6    1.5405     0.8251     2.3112     3.4600     1.1712     0.0000 
   O   7    0.8294     1.1667     1.1639     3.7346     1.9860     1.4352 
   O   8    0.8208     1.1727     1.1638     2.1534     1.4180     1.9977 
   C   9    1.4156     2.1795     0.8140     4.0715     2.9311     2.6538 
   C  10    2.0002     1.1628     2.8127     3.0513     0.8281     0.8281 
   N  11    2.1517     1.9961     2.5782     0.8294     1.5215     2.6457 
   O  12    3.2256     3.3168     3.3537     0.8280     2.9498     4.0383 
   C  13    1.9888     1.5204     2.6317     1.5396     0.8167     1.9877 
   O  14    3.5699     3.3054     3.9912     0.8269     2.6438     3.8132 
   C  15    4.0586     4.1340     4.1612     1.4370     3.7164     4.8342 
   C  16    2.1705     2.9731     1.4243     4.5420     3.6903     3.4782 
  Br  17    2.9348     3.7029     2.2305     5.3632     4.4545     4.1207 
   C  18    1.4109     2.1781     0.8233     2.9267     2.6271     2.9446 
   C  19    2.1622     2.9671     1.4243     3.5416     3.4474     3.7015 
   C  20    4.5145     4.7145     4.4769     2.2011     4.3922     5.4625 
   C  21    4.5497     4.4884     4.7635     1.6629     3.9456     5.1079 
   C  22    4.8876     4.9525     4.9732     2.1946     4.5028     5.6370 
   C  23    2.4626     3.3000     1.6500     4.3171     3.9108     3.9315 

              O   7      O   8      C   9      C  10      N  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.6501     0.0000 
   C   9    1.2426     1.9632     0.0000 
   C  10    2.1594     2.1525     3.3051     0.0000 
   N  11    2.9327     1.4239     3.3850     2.3052     0.0000 
   O  12    4.0545     2.4050     4.1453     3.7408     1.4356     0.0000 
   C  13    2.6341     1.5199     3.3767     1.5117     0.8338     2.2526 
   O  14    4.3302     2.8466     4.8022     3.2505     1.4254     1.4418 
   C  15    4.8876     3.2379     4.9412     4.4800     2.1961     0.8334 
   C  16    2.0651     2.5641     0.8250     4.1147     3.9402     4.4774 
  Br  17    2.6855     3.3825     1.5254     4.8145     4.7649     5.2737 
   C  18    1.9698     1.2309     1.4167     3.2949     2.4076     2.8343 
   C  19    2.5676     2.0494     1.6394     4.1017     3.1308     3.2895 
   C  20    5.3378     3.7053     5.2070     5.1857     2.8805     1.4449 
   C  21    5.3670     3.7426     5.5649     4.6343     2.4923     1.4376 
   C  22    5.7167     4.0669     5.7437     5.2436     2.9916     1.6627 
   C  23    2.6089     2.6010     1.4254     4.4627     3.8369     4.1090 

              C  13      O  14      C  15      C  16     Br  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.8280     0.0000 
   C  15    2.9703     1.6699     0.0000 
   C  16    4.0549     5.3201     5.2223     0.0000 
  Br  17    4.8607     6.1443     6.0001     0.8250     0.0000 
   C  18    2.7200     3.7266     3.5922     1.6445     2.4516     0.0000 
   C  19    3.5187     4.3636     3.9586     1.4250     2.0942     0.8208 
   C  20    3.6936     2.5071     0.8373     5.3634     6.0927     3.8013 
   C  21    3.1429     1.4599     0.8211     5.9150     6.7105     4.2715 
   C  22    3.7326     2.2076     0.8293     5.9867     6.7475     4.3737 
   C  23    4.1184     5.1307     4.7873     0.8218     1.3059     1.4301 

              C  19      C  20      C  21      C  22      C  23
              -------------------------------------------------------
   C  19    0.0000 
   C  20    4.0016     0.0000 
   C  21    4.7076     1.4335     0.0000 
   C  22    4.6771     0.8368     0.8171     0.0000 
   C  23    0.8290     4.8196     5.5324     5.5047     0.0000 



ATOMIC CHARGES
   S   1    0.0633129660
   N   2   -0.1550619702
   C   3    0.1226868887
   C   4    0.4209439100
   C   5    0.1027471927
   C   6    0.0973132594
   O   7   -0.1527725204
   O   8   -0.1527725204
   C   9    0.0265995208
   C  10    0.0386667261
   N  11   -0.1672331842
   O  12   -0.4407967957
   C  13    0.1362983910
   O  14   -0.2245665408
   C  15    0.1378771172
   C  16    0.0358971050
  Br  17   -0.0489577729
   C  18    0.0199397528
   C  19    0.0018751739
   C  20    0.0437421792
   C  21    0.0437421792
   C  22    0.0437421792
   C  23    0.0067767633


BOND ANGLES
   2    1    3   N3  So2  Car    179.119
   2    1    7   N3  So2   O2     88.846
   2    1    8   N3  So2   O2     90.000
   3    1    7  Car  So2   O2     90.272
   3    1    8  Car  So2   O2     90.881
   7    1    8   O2  So2   O2    178.846
   1    2    5  So2   N3   C3    133.353
   1    2    6  So2   N3   C3    135.820
   5    2    6   C3   N3   C3     90.827
   1    3    9  So2  Car  Car    120.987
   1    3   18  So2  Car  Car    119.187
   9    3   18  Car  Car  Car    119.826
  11    4   12  Nam   C2   O3    120.040
  11    4   14  Nam   C2   O2    118.769
  12    4   14   O3   C2   O2    121.191
   2    5   13   N3   C3   C3    136.647
   2    5   10   N3   C3   C3     89.782
  10    5   13   C3   C3   C3    133.571
   2    6   10   N3   C3   C3     89.391
   3    9   16  Car  Car  Car    120.682
   5   10    6   C3   C3   C3     90.000
   4   11   13   C2  Nam   C3    135.546
   4   12   15   C2   O3   C3    119.746
   5   13   11   C3   C3  Nam    134.393
  12   15   20   O3   C3   C3    119.723
  12   15   21   O3   C3   C3    120.655
  12   15   22   O3   C3   C3    179.974
  20   15   21   C3   C3   C3    119.622
  20   15   22   C3   C3   C3     60.272
  21   15   22   C3   C3   C3     59.349
   9   16   17  Car  Car   Br    135.169
   9   16   23  Car  Car  Car    119.892
  17   16   23   Br  Car  Car    104.939
   3   18   19  Car  Car  Car    120.069
  18   19   23  Car  Car  Car    120.174
  16   23   19  Car  Car  Car    119.357


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    7    179.974
   5    2    1    8      0.026
   6    2    1    3      0.026
   6    2    1    7      0.026
   6    2    1    8    179.974
   9    3    1    2      0.026
   9    3    1    7      0.026
   9    3    1    8    179.974
  18    3    1    2    179.974
  18    3    1    7    179.974
  18    3    1    8      0.026
  12    4   11   13    179.974
  14    4   11   13      0.026
  13    5    2    1      0.026
  13    5    2    6    179.974
  10    5    2    1    179.974
  10    5    2    6      0.026
  10    6    2    1    179.974
  10    6    2    5      0.026
  16    9    3    1    179.974
  16    9    3   18      0.026
   5   10    6    2      0.026
   4   11   13    5    179.974
  15   12    4   11    179.974
  15   12    4   14      0.026
  11   13    5    2      0.026
  11   13    5   10    179.974
  20   15   12    4    179.974
  21   15   12    4      0.026
  22   15   12    4    179.974
  17   16    9    3    179.974
  23   16    9    3      0.026
  19   18    3    1    179.974
  19   18    3    9      0.026
  23   19   18    3      0.026
  16   23   19   18      0.026
   6   10    5    2      0.026
   6   10    5   13    179.974
  19   23   16    9      0.026
  19   23   16   17    179.974


CHIRAL ATOMS
  19   23   16   17    179.974