
 BDBM50353637

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.8267   -1.0797   -4.4704 C   0  0  0  0  0
    3.4013    0.3293   -4.5692 C   0  0  0  0  0
    2.9076    1.0461   -3.3372 C   0  0  0  0  0
    3.3129    2.1480   -2.9869 O   0  0  0  0  0
    1.8131    0.2828   -2.6351 C   0  0  0  0  0
    1.7162   -0.9764   -3.4567 C   0  0  0  0  0
    0.8685   -1.8439   -3.2860 O   0  0  0  0  0
    2.1199    0.0032   -1.1680 C   0  0  0  0  0
    3.4226   -0.7291   -0.9323 C   0  0  0  0  0
    4.6064   -0.0090   -0.7250 C   0  0  0  0  0
    5.8296   -0.6668   -0.5366 C   0  0  0  0  0
    5.8617   -2.0653   -0.5706 C   0  0  0  0  0
    4.6890   -2.7909   -0.7784 C   0  0  0  0  0
    3.4741   -2.1277   -0.9506 C   0  0  0  0  0
    7.0832    0.1284   -0.2591 C   0  0  0  0  0
    7.3163    0.3762    1.2363 C   0  0  0  0  0
    6.2791    1.2576    1.7894 N   0  0  0  0  0
    6.2176    1.4992    3.4454 S   0  0  0  0  0
    7.5640    1.4079    3.9665 O   0  0  0  0  0
    5.4036    2.6766    3.6494 O   0  0  0  0  0
    5.2916    0.0944    4.0148 C   0  0  0  0  0
    5.9687   -1.0361    4.4856 C   0  0  0  0  0
    5.2401   -2.1154    4.9908 C   0  0  0  0  0
    3.8468   -2.0521    5.0353 C   0  0  0  0  0
    3.1724   -0.9183    4.5793 C   0  0  0  0  0
    3.8956    0.1626    4.0692 C   0  0  0  0  0
    2.9536   -3.3783    5.6712 Cl  0  0  0  0  0
    2.4433   -1.4252   -5.4334 H   0  0  0  0  0
    3.5786   -1.7815   -4.0972 H   0  0  0  0  0
    3.0130    0.8450   -5.4526 H   0  0  0  0  0
    4.4938    0.3133   -4.5958 H   0  0  0  0  0
    0.8780    0.8401   -2.7556 H   0  0  0  0  0
    1.3045   -0.5809   -0.7219 H   0  0  0  0  0
    2.1439    0.9497   -0.6116 H   0  0  0  0  0
    4.5750    1.0801   -0.7038 H   0  0  0  0  0
    6.7979   -2.6007   -0.4290 H   0  0  0  0  0
    4.7194   -3.8776   -0.8000 H   0  0  0  0  0
    2.5685   -2.7131   -1.1039 H   0  0  0  0  0
    7.0369    1.0827   -0.7997 H   0  0  0  0  0
    7.9453   -0.4094   -0.6740 H   0  0  0  0  0
    8.2897    0.8643    1.3561 H   0  0  0  0  0
    7.3342   -0.5758    1.7768 H   0  0  0  0  0
    6.0096    2.0883    1.2644 H   0  0  0  0  0
    7.0556   -1.0801    4.4712 H   0  0  0  0  0
    5.7624   -2.9953    5.3574 H   0  0  0  0  0
    2.0876   -0.8675    4.6274 H   0  0  0  0  0
    3.3691    1.0513    3.7279 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
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M  END

>  <Chemical Name>
BDBM50353637

>  <PubChem CID>
91930811

>  <Formula>
C20H20ClNO4S

>  <Molecular Weight>
405.893000

>  <IUPAC Name>
4-chloro-N-[2-[3-[(2,5-dioxocyclopentyl)methyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)C(C1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CC(=O)C(C1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H20ClNO4S/c21-16-4-6-17(7-5-16)27(25,26)22-11-10-14-2-1-3-15(12-14)13-18-19(23)8-9-20(18)24/h1-7,12,18,22H,8-11,13H2

>  <InChI Key>
NEPRKEJWNUPGDD-UHFFFAOYSA-N

