
 4-Diisobutylsulfamoyl-benzoic acid

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.1633   -0.1252    1.2328 C   0  0  0  0  0
    2.5884    0.4342    1.2906 C   0  0  0  0  0
    3.5372   -0.6353    1.8326 C   0  0  0  0  0
    3.0044    0.9303   -0.0985 C   0  0  0  0  0
    4.3295    1.5830   -0.1384 N   0  0  0  0  0
    5.3639    0.9751   -0.9978 C   0  0  0  0  0
    5.0085    1.0832   -2.4960 C   0  0  0  0  0
    4.8732    2.5289   -2.9777 C   0  0  0  0  0
    6.0615    0.3596   -3.3387 C   0  0  0  0  0
    4.6017    3.0754    0.6004 S   0  0  0  0  0
    5.6651    3.7618   -0.1064 O   0  0  0  0  0
    3.3207    3.7126    0.8219 O   0  0  0  0  0
    5.2665    2.6482    2.2004 C   0  0  0  0  0
    4.4535    2.7360    3.3356 C   0  0  0  0  0
    4.9853    2.4509    4.5951 C   0  0  0  0  0
    6.3366    2.1076    4.7277 C   0  0  0  0  0
    7.1578    2.0625    3.5918 C   0  0  0  0  0
    6.6250    2.3375    2.3272 C   0  0  0  0  0
    6.8518    1.8183    6.0879 C   0  0  0  0  0
    6.2384    1.9659    7.1285 O   0  0  0  0  0
    8.1020    1.3239    6.0771 O   0  0  0  0  0
    0.4616    0.6341    0.8712 H   0  0  0  0  0
    0.8292   -0.4404    2.2270 H   0  0  0  0  0
    1.1009   -0.9905    0.5641 H   0  0  0  0  0
    2.5705    1.2729    1.9894 H   0  0  0  0  0
    3.5546   -1.5167    1.1827 H   0  0  0  0  0
    3.2210   -0.9590    2.8303 H   0  0  0  0  0
    4.5609   -0.2608    1.9188 H   0  0  0  0  0
    2.2634    1.6362   -0.4936 H   0  0  0  0  0
    2.9917    0.0763   -0.7863 H   0  0  0  0  0
    5.4647   -0.0807   -0.7152 H   0  0  0  0  0
    6.3444    1.4250   -0.8076 H   0  0  0  0  0
    4.0482    0.5866   -2.6786 H   0  0  0  0  0
    5.8131    3.0781   -2.8610 H   0  0  0  0  0
    4.0894    3.0618   -2.4309 H   0  0  0  0  0
    4.5984    2.5565   -4.0380 H   0  0  0  0  0
    7.0526    0.8063   -3.2060 H   0  0  0  0  0
    5.8083    0.4094   -4.4034 H   0  0  0  0  0
    6.1231   -0.6975   -3.0606 H   0  0  0  0  0
    3.4089    3.0281    3.2521 H   0  0  0  0  0
    4.3432    2.5062    5.4728 H   0  0  0  0  0
    8.2162    1.8288    3.6848 H   0  0  0  0  0
    7.2755    2.3261    1.4552 H   0  0  0  0  0
    8.2951    1.1595    7.0246 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
4-Diisobutylsulfamoyl-benzoic acid

>  <PubChem CID>
622959

>  <Formula>
C15H23NO4S

>  <Molecular Weight>
313.412000

>  <IUPAC Name>
4-[bis(2-methylpropyl)sulfamoyl]benzoic acid

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CN(CC(C)C)S(=O)(=O)C1=CC=C(C=C1)C(=O)O

>  <Isomeric SMILES>
CC(C)CN(CC(C)C)S(=O)(=O)C1=CC=C(C=C1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C15H23NO4S/c1-11(2)9-16(10-12(3)4)21(19,20)14-7-5-13(6-8-14)15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)

>  <InChI Key>
SBMWIDCANKNKIX-UHFFFAOYSA-N

