
 BDBM50353643

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.1516    1.5281   -1.0340 C   0  0  0  0  0
    8.8938    0.8468    0.3041 C   0  0  0  0  0
    7.9328    1.5903    1.2224 C   0  0  0  0  0
    8.3218    3.0281    1.4719 C   0  0  0  0  0
    9.3878    3.3845    1.9571 O   0  0  0  0  0
    7.2765    3.9901    0.9607 C   0  0  0  0  0
    6.0097    3.1439    0.7872 C   0  0  0  0  0
    6.5340    1.7260    0.6604 C   0  0  0  0  0
    5.8714    0.7975    0.2142 O   0  0  0  0  0
    4.9877    3.2653    1.9281 C   0  0  0  0  0
    5.4963    2.8753    3.2972 C   0  0  0  0  0
    6.0776    3.8288    4.1451 C   0  0  0  0  0
    6.6058    3.4582    5.3901 C   0  0  0  0  0
    6.5384    2.1184    5.7888 C   0  0  0  0  0
    5.9449    1.1670    4.9618 C   0  0  0  0  0
    5.4200    1.5436    3.7264 C   0  0  0  0  0
    7.1843    4.4988    6.3176 C   0  0  0  0  0
    6.0800    5.1602    7.1438 C   0  0  0  0  0
    6.6607    6.0698    8.1404 N   0  0  0  0  0
    5.6029    6.9573    9.1033 S   0  0  0  0  0
    6.4106    7.9510    9.7733 O   0  0  0  0  0
    4.4588    7.3279    8.2994 O   0  0  0  0  0
    5.0858    5.7627   10.3105 C   0  0  0  0  0
    3.9301    5.0075   10.0783 C   0  0  0  0  0
    3.5027    4.0875   11.0374 C   0  0  0  0  0
    4.2195    3.9426   12.2257 C   0  0  0  0  0
    5.3607    4.7104   12.4654 C   0  0  0  0  0
    5.7973    5.6279   11.5064 C   0  0  0  0  0
    3.6867    2.8127   13.4086 Cl  0  0  0  0  0
    9.8425    0.9242   -1.6313 H   0  0  0  0  0
    9.6071    2.5140   -0.9002 H   0  0  0  0  0
    8.2278    1.6476   -1.6076 H   0  0  0  0  0
    9.8548    0.7241    0.8182 H   0  0  0  0  0
    8.5060   -0.1610    0.1121 H   0  0  0  0  0
    7.8575    1.0872    2.1914 H   0  0  0  0  0
    7.1454    4.8370    1.6368 H   0  0  0  0  0
    7.6192    4.3592   -0.0124 H   0  0  0  0  0
    5.5238    3.4235   -0.1551 H   0  0  0  0  0
    4.1114    2.6450    1.6958 H   0  0  0  0  0
    4.6117    4.2960    1.9688 H   0  0  0  0  0
    6.1209    4.8725    3.8376 H   0  0  0  0  0
    6.9394    1.8081    6.7517 H   0  0  0  0  0
    5.8906    0.1289    5.2809 H   0  0  0  0  0
    4.9610    0.7837    3.0949 H   0  0  0  0  0
    7.7259    5.2547    5.7340 H   0  0  0  0  0
    7.9336    4.0382    6.9742 H   0  0  0  0  0
    5.4912    4.3924    7.6571 H   0  0  0  0  0
    5.4135    5.7167    6.4759 H   0  0  0  0  0
    7.4789    6.6217    7.8822 H   0  0  0  0  0
    3.3607    5.1299    9.1590 H   0  0  0  0  0
    2.6096    3.4945   10.8566 H   0  0  0  0  0
    5.9093    4.6026   13.3979 H   0  0  0  0  0
    6.6814    6.2319   11.6991 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  8  1  0  0  0
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  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
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 20 22  2  0  0  0
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M  END

>  <Chemical Name>
BDBM50353643

>  <PubChem CID>
91930815

>  <Formula>
C22H24ClNO4S

>  <Molecular Weight>
433.947000

>  <IUPAC Name>
4-chloro-N-[2-[3-[(3-ethyl-2,4-dioxocyclopentyl)methyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1C(=O)CC(C1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CCC1C(=O)CC(C1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C22H24ClNO4S/c1-2-20-21(25)14-17(22(20)26)13-16-5-3-4-15(12-16)10-11-24-29(27,28)19-8-6-18(23)7-9-19/h3-9,12,17,20,24H,2,10-11,13-14H2,1H3

>  <InChI Key>
QXBUTSUGXHNWCN-UHFFFAOYSA-N

