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pyrrolidine-3-sulfonic acid dimethylamide
pyrrolidine-3-sulfonic acid dimethylamide
ID: BP-11575
Supplier:BroadPharm

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SMILES:S(=O)(=O)(C1CCNC1)N(C)C	
FORMULA: C6H14N2O2S
MASS: 178.2526
EXACT MASS: 178.0775987
INTERATOMIC DISTANCES

              S   1      C   2      N   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    1.2470     0.0000 
   N   3    1.2471     2.1583     0.0000 
   O   4    1.2492     2.4752     1.5210     0.0000 
   O   5    1.2492     1.5210     2.4752     1.7667     0.0000 
   N   6    3.2322     2.0234     4.1588     4.3884     2.9072     0.0000 
   C   7    2.2236     1.2484     2.6028     3.4551     2.7691     2.0240 
   C   8    2.2239     1.2497     3.3389     3.2613     1.6700     1.2509 
   C   9    3.2306     2.0209     3.8194     4.4778     3.3841     1.2471 
   C  10    2.1625     3.3013     1.2507     1.5545     3.1713     5.3245 
   C  11    2.1598     2.4920     1.2458     2.7611     3.3818     4.2189 

              C   7      C   8      C   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    2.0218     0.0000 
   C   9    1.2519     2.0195     0.0000 
   C  10    3.8532     4.3849     5.0633     0.0000 
   C  11    2.2875     3.7372     3.5217     2.1618     0.0000 



ATOMIC CHARGES
   S   1    0.0436227389
   C   2    0.1645274153
   N   3   -0.1564805584
   O   4   -0.1572936620
   O   5   -0.1572936620
   N   6   -0.2161413588
   C   7    0.0454838028
   C   8    0.1138412483
   C   9    0.0906148965
   C  10    0.1145595697
   C  11    0.1145595697


BOND ANGLES
   2    1    3   C3  So2   N3    119.845
   2    1    4   C3  So2   O2    165.082
   2    1    5   C3  So2   O2     75.079
   3    1    4   N3  So2   O2     75.073
   3    1    5   N3  So2   O2    165.077
   4    1    5   O2  So2   O2     90.003
   1    2    7  So2   C3   C3    126.019
   1    2    8  So2   C3   C3    125.922
   7    2    8   C3   C3   C3    108.059
   1    3   10  So2   N3   C3    119.941
   1    3   11  So2   N3   C3    120.077
  10    3   11   C3   N3   C3    119.982
   8    6    9   C3   N3   C3    107.892
   2    7    9   C3   C3   C3    107.847
   2    8    6   C3   C3   N3    108.033
   6    9    7   N3   C3   C3    108.170


TORSION ANGLES
   7    2    1    3      0.026
   7    2    1    4    179.974
   7    2    1    5    179.974
   8    2    1    3    179.974
   8    2    1    4      0.026
   8    2    1    5      0.026
  10    3    1    2    179.974
  10    3    1    4      0.026
  10    3    1    5      0.026
  11    3    1    2      0.026
  11    3    1    4    179.974
  11    3    1    5    179.974
   9    6    8    2      0.026
   9    7    2    1    179.974
   9    7    2    8      0.026
   6    8    2    1    179.974
   6    8    2    7      0.026
   6    9    7    2      0.026
   7    9    6    8      0.026


CHIRAL ATOMS
   7    9    6    8      0.026