
 2,6-dimethyl-4-[2-(phenylsulfonyl)acetyl]phenyl N,N-dimethylcarbamate

 47 48  0  0  0  0  0  0  0  0999 V2000
    1.1062    0.4059    0.6755 C   0  0  0  0  0
    2.5891    0.3138    0.4543 C   0  0  0  0  0
    3.3408    1.4797    0.2612 C   0  0  0  0  0
    4.7253    1.4266    0.0278 C   0  0  0  0  0
    5.3599    0.1786    0.0179 C   0  0  0  0  0
    4.6249   -1.0144    0.1672 C   0  0  0  0  0
    3.2426   -0.9276    0.4001 C   0  0  0  0  0
    2.4050   -2.0662    0.4057 O   0  0  0  0  0
    2.5557   -3.0867    1.3442 C   0  0  0  0  0
    3.3901   -3.0746    2.2425 O   0  0  0  0  0
    1.6661   -4.1313    1.1242 N   0  0  0  0  0
    1.7353   -5.3084    1.9689 C   0  0  0  0  0
    0.4764   -3.9846    0.3030 C   0  0  0  0  0
    5.3613   -2.3226    0.0946 C   0  0  0  0  0
    5.4282    2.7261   -0.2291 C   0  0  0  0  0
    4.7716    3.7647   -0.1540 O   0  0  0  0  0
    6.8749    2.7645   -0.6183 C   0  0  0  0  0
    7.8499    3.6199    0.5811 S   0  0  0  0  0
    9.2386    3.3013    0.2892 O   0  0  0  0  0
    7.4395    5.0063    0.6664 O   0  0  0  0  0
    7.4682    2.8442    2.1347 C   0  0  0  0  0
    6.3733    3.2939    2.8781 C   0  0  0  0  0
    6.0902    2.6995    4.1070 C   0  0  0  0  0
    6.9085    1.6791    4.5953 C   0  0  0  0  0
    8.0135    1.2501    3.8590 C   0  0  0  0  0
    8.2997    1.8333    2.6252 C   0  0  0  0  0
    0.8258   -0.1199    1.5941 H   0  0  0  0  0
    0.5682   -0.0304   -0.1722 H   0  0  0  0  0
    0.7799    1.4459    0.7821 H   0  0  0  0  0
    2.8347    2.4453    0.2742 H   0  0  0  0  0
    6.4314    0.0860   -0.1272 H   0  0  0  0  0
    2.7087   -5.3941    2.4598 H   0  0  0  0  0
    1.5787   -6.1979    1.3504 H   0  0  0  0  0
    0.9518   -5.2482    2.7291 H   0  0  0  0  0
    0.5704   -3.1763   -0.4259 H   0  0  0  0  0
   -0.3683   -3.7615    0.9622 H   0  0  0  0  0
    0.2854   -4.9189   -0.2315 H   0  0  0  0  0
    4.7513   -3.1010   -0.3726 H   0  0  0  0  0
    5.6633   -2.6417    1.0969 H   0  0  0  0  0
    6.2665   -2.2279   -0.5154 H   0  0  0  0  0
    6.9696    3.2958   -1.5688 H   0  0  0  0  0
    7.3213    1.7779   -0.7616 H   0  0  0  0  0
    5.7432    4.1043    2.5140 H   0  0  0  0  0
    5.2385    3.0391    4.6916 H   0  0  0  0  0
    6.6917    1.2266    5.5605 H   0  0  0  0  0
    8.6591    0.4695    4.2555 H   0  0  0  0  0
    9.1768    1.5076    2.0706 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
2,6-dimethyl-4-[2-(phenylsulfonyl)acetyl]phenyl N,N-dimethylcarbamate

>  <PubChem CID>
1486626

>  <Formula>
C19H21NO5S

>  <Molecular Weight>
375.439000

>  <IUPAC Name>
[4-[2-(benzenesulfonyl)acetyl]-2,6-dimethylphenyl] N,N-dimethylcarbamate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1OC(=O)N(C)C)C)C(=O)CS(=O)(=O)C2=CC=CC=C2

>  <Isomeric SMILES>
CC1=CC(=CC(=C1OC(=O)N(C)C)C)C(=O)CS(=O)(=O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C19H21NO5S/c1-13-10-15(11-14(2)18(13)25-19(22)20(3)4)17(21)12-26(23,24)16-8-6-5-7-9-16/h5-11H,12H2,1-4H3

>  <InChI Key>
AAHUMVOTCJGEFN-UHFFFAOYSA-N

