
 ML332

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.5454   -1.2201   -0.9851 C   0  0  0  0  0
    3.8912   -0.2814    0.4886 S   0  0  0  0  0
    2.7044   -0.2903    1.3281 O   0  0  0  0  0
    5.1629   -0.7455    1.0026 O   0  0  0  0  0
    4.0684    1.3072   -0.1051 N   0  0  0  0  0
    2.8416    2.1421   -0.1624 C   0  0  0  0  0
    1.7284    1.5688   -1.0141 C   0  0  0  0  0
    1.8240    1.4535   -2.2329 O   0  0  0  0  0
    0.6130    1.1732   -0.3055 N   0  0  0  0  0
   -0.4852    0.5302   -0.9844 C   0  0  0  0  0
   -1.5751    0.2425   -0.0050 C   0  0  0  0  0
   -2.3135   -1.0716   -0.0527 C   0  0  0  0  0
   -1.3770   -0.7811    1.0866 C   0  0  0  0  0
    5.2717    1.9914    0.3193 C   0  0  0  0  0
    6.4655    1.8981   -0.4126 C   0  0  0  0  0
    7.6115    2.5645    0.0281 C   0  0  0  0  0
    7.5796    3.3247    1.2010 C   0  0  0  0  0
    6.4037    3.4098    1.9580 C   0  0  0  0  0
    5.2630    2.7174    1.5197 C   0  0  0  0  0
    6.3296    4.2415    3.2163 C   0  0  0  0  0
    5.3852    5.2190    3.1230 F   0  0  0  0  0
    5.9969    3.5052    4.3108 F   0  0  0  0  0
    7.4937    4.8744    3.5236 F   0  0  0  0  0
    6.5581    1.0144   -1.8937 Cl  0  0  0  0  0
    4.3597   -1.0940   -1.6992 H   0  0  0  0  0
    2.5930   -0.9156   -1.4127 H   0  0  0  0  0
    3.4792   -2.2707   -0.6929 H   0  0  0  0  0
    3.0822    3.1222   -0.5952 H   0  0  0  0  0
    2.4710    2.3361    0.8526 H   0  0  0  0  0
    0.7534    0.9325    0.6731 H   0  0  0  0  0
   -0.1068   -0.3828   -1.4584 H   0  0  0  0  0
   -0.8465    1.1952   -1.7770 H   0  0  0  0  0
   -2.1453    1.1327    0.2388 H   0  0  0  0  0
   -2.0093   -1.8179   -0.7778 H   0  0  0  0  0
   -3.3783   -1.0657    0.1525 H   0  0  0  0  0
   -1.8087   -0.5749    2.0595 H   0  0  0  0  0
   -0.4402   -1.3265    1.1264 H   0  0  0  0  0
    8.5354    2.5031   -0.5434 H   0  0  0  0  0
    8.4802    3.8489    1.5211 H   0  0  0  0  0
    4.3610    2.7577    2.1284 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 40  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
ML332

>  <PubChem CID>
60210882

>  <Formula>
C14H16ClF3N2O3S

>  <Molecular Weight>
384.798000

>  <IUPAC Name>
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(cyclopropylmethyl)acetamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)N(CC(=O)NCC1CC1)C2=C(C=CC(=C2)C(F)(F)F)Cl

>  <Isomeric SMILES>
CS(=O)(=O)N(CC(=O)NCC1CC1)C2=C(C=CC(=C2)C(F)(F)F)Cl

>  <InChI Std. ID>
InChI=1S/C14H16ClF3N2O3S/c1-24(22,23)20(8-13(21)19-7-9-2-3-9)12-6-10(14(16,17)18)4-5-11(12)15/h4-6,9H,2-3,7-8H2,1H3,(H,19,21)

>  <InChI Key>
SWDFZDHXQCXDGL-UHFFFAOYSA-N

