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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:55:39 UTC

Update Date

2021-09-26 23:17:47 UTC

HMDB ID

HMDB0259934

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide

Description

XL765, also known as XL 765, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review a significant number of articles have been published on XL765. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[4-({3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122100552D          

 43 47  0  0  0  0            999 V2000
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0259934
     RDKit          3D
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-meth...
 72 76  0  0  0  0  0  0  0  0999 V2000
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 43 72  1  0
M  END


  Mrv1652309122100552D          

 43 47  0  0  0  0            999 V2000
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    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259934

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC(OC)=C(C)C=C3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)

> <INCHI_KEY>
HJSSPYJVWLTYHG-UHFFFAOYSA-N

> <FORMULA>
C31H29N5O6S

> <MOLECULAR_WEIGHT>
599.66

> <EXACT_MASS>
599.183854848

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
63.84956782136919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-({3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.5478768873333335

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.190076851926165

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.10910314317115

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4253920211601191

> <JCHEM_POLAR_SURFACE_AREA>
140.76999999999998

> <JCHEM_REFRACTIVITY>
163.3601

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-({3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259934
     RDKit          3D
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-meth...
 72 76  0  0  0  0  0  0  0  0999 V2000
   -7.7689    5.4615    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    5.0139    0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549    3.6472    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    3.2055   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    1.8379   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4115    0.2111   -1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -0.7810   -0.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -1.9532   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -2.9335    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -4.1665    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -4.4295   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -3.4484   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.2126   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -1.2542   -2.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.0253   -2.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5954    0.5609   -4.0056 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9538   -0.6393   -4.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    1.6941   -4.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.2266   -3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -1.0228   -2.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -1.2013   -1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -0.1541   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.2823   -0.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -1.4635   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -2.6014   -0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3024   -2.4829    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -2.4790    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023   -1.4058    2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   -1.4508    3.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141   -0.3420    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8649    0.7481    1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    1.8940    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   -0.3486    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    1.1167   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.3168   -2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9424    0.9585    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    1.4057    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7834    0.5015    1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5717   -0.9087    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2523    2.7430    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    6.5707    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6908    5.0175    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7383    5.2429    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    3.9344   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    2.2061   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -2.7137    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -4.9594    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -5.3986   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -3.6331   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    1.8772   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.8788   -3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -2.2081   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.6257   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -3.3466    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535   -3.3297    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826   -2.4927    3.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199   -0.8566    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891   -0.9606    4.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609    1.7010   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0045    2.5795    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661    2.4547    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    0.4996    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    1.9984   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    2.3130   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159   -0.1036    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6692   -1.1327    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4652   -1.2376    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4266   -1.4588    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0610    3.1311    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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  9 10  2  0
 10 11  1  0
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 12 13  1  0
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 14 15  1  0
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 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
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 24 25  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 24 37  1  0
 37 38  2  0
  5 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43  3  1  0
 16  7  1  0
 38 21  1  0
 14  9  1  0
 36 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  6 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 17 53  1  0
 22 54  1  0
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 25 56  1  0
 29 57  1  0
 30 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
 35 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 42 69  1  0
 42 70  1  0
 42 71  1  0
 43 72  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.000   7.700   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   34   41                                                       
CONECT   41   40                                                            
CONECT   42    3   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0259934
HETATM    1  C1  UNL     1      -7.769   5.462   1.547  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.698   5.014   0.743  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.455   3.647   0.632  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.422   3.206  -0.143  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.141   1.838  -0.282  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.066   1.466  -1.111  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.411   0.211  -1.155  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.787  -0.781  -0.303  1.00  0.00           N  
HETATM    9  C6  UNL     1      -3.176  -1.953  -0.309  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.585  -2.934   0.570  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.988  -4.167   0.607  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.949  -4.430  -0.261  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.541  -3.448  -1.140  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.142  -2.213  -1.173  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.773  -1.254  -2.003  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.373  -0.025  -2.037  1.00  0.00           C  
HETATM   17  N4  UNL     1      -1.917   0.948  -2.957  1.00  0.00           N  
HETATM   18  S1  UNL     1      -0.595   0.561  -4.006  1.00  0.00           S  
HETATM   19  O2  UNL     1      -0.954  -0.639  -4.854  1.00  0.00           O  
HETATM   20  O3  UNL     1      -0.374   1.694  -4.943  1.00  0.00           O  
HETATM   21  C13 UNL     1       0.820   0.227  -3.027  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.245  -1.023  -2.676  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.369  -1.201  -1.880  1.00  0.00           C  
HETATM   24  C16 UNL     1       3.116  -0.154  -1.402  1.00  0.00           C  
HETATM   25  N5  UNL     1       4.256  -0.282  -0.582  1.00  0.00           N  
HETATM   26  C17 UNL     1       4.788  -1.464  -0.035  1.00  0.00           C  
HETATM   27  O4  UNL     1       4.281  -2.601  -0.221  1.00  0.00           O  
HETATM   28  C18 UNL     1       6.001  -1.412   0.810  1.00  0.00           C  
HETATM   29  C19 UNL     1       6.302  -2.483   1.641  1.00  0.00           C  
HETATM   30  C20 UNL     1       7.425  -2.479   2.439  1.00  0.00           C  
HETATM   31  C21 UNL     1       8.302  -1.406   2.447  1.00  0.00           C  
HETATM   32  C22 UNL     1       9.500  -1.451   3.326  1.00  0.00           C  
HETATM   33  C23 UNL     1       8.014  -0.342   1.629  1.00  0.00           C  
HETATM   34  O5  UNL     1       8.865   0.748   1.607  1.00  0.00           O  
HETATM   35  C24 UNL     1       8.703   1.894   0.830  1.00  0.00           C  
HETATM   36  C25 UNL     1       6.872  -0.349   0.819  1.00  0.00           C  
HETATM   37  C26 UNL     1       2.663   1.117  -1.777  1.00  0.00           C  
HETATM   38  C27 UNL     1       1.558   1.317  -2.559  1.00  0.00           C  
HETATM   39  C28 UNL     1      -5.942   0.959   0.387  1.00  0.00           C  
HETATM   40  C29 UNL     1      -6.996   1.406   1.177  1.00  0.00           C  
HETATM   41  O6  UNL     1      -7.783   0.502   1.837  1.00  0.00           O  
HETATM   42  C30 UNL     1      -7.572  -0.909   1.751  1.00  0.00           C  
HETATM   43  C31 UNL     1      -7.252   2.743   1.300  1.00  0.00           C  
HETATM   44  H1  UNL     1      -7.651   6.571   1.705  1.00  0.00           H  
HETATM   45  H2  UNL     1      -7.691   5.017   2.575  1.00  0.00           H  
HETATM   46  H3  UNL     1      -8.738   5.243   1.090  1.00  0.00           H  
HETATM   47  H4  UNL     1      -4.799   3.934  -0.667  1.00  0.00           H  
HETATM   48  H5  UNL     1      -3.697   2.206  -1.788  1.00  0.00           H  
HETATM   49  H6  UNL     1      -4.401  -2.714   1.245  1.00  0.00           H  
HETATM   50  H7  UNL     1      -3.285  -4.959   1.288  1.00  0.00           H  
HETATM   51  H8  UNL     1      -1.466  -5.399  -0.245  1.00  0.00           H  
HETATM   52  H9  UNL     1      -0.725  -3.633  -1.832  1.00  0.00           H  
HETATM   53  H10 UNL     1      -2.321   1.877  -3.047  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.695  -1.879  -3.034  1.00  0.00           H  
HETATM   55  H12 UNL     1       2.626  -2.208  -1.658  1.00  0.00           H  
HETATM   56  H13 UNL     1       4.762   0.626  -0.356  1.00  0.00           H  
HETATM   57  H14 UNL     1       5.618  -3.347   1.648  1.00  0.00           H  
HETATM   58  H15 UNL     1       7.653  -3.330   3.090  1.00  0.00           H  
HETATM   59  H16 UNL     1       9.783  -2.493   3.559  1.00  0.00           H  
HETATM   60  H17 UNL     1      10.320  -0.857   2.871  1.00  0.00           H  
HETATM   61  H18 UNL     1       9.289  -0.961   4.319  1.00  0.00           H  
HETATM   62  H19 UNL     1       8.261   1.701  -0.176  1.00  0.00           H  
HETATM   63  H20 UNL     1       8.005   2.579   1.352  1.00  0.00           H  
HETATM   64  H21 UNL     1       9.666   2.455   0.715  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.661   0.500   0.177  1.00  0.00           H  
HETATM   66  H23 UNL     1       3.213   1.998  -1.431  1.00  0.00           H  
HETATM   67  H24 UNL     1       1.242   2.313  -2.827  1.00  0.00           H  
HETATM   68  H25 UNL     1      -5.816  -0.104   0.337  1.00  0.00           H  
HETATM   69  H26 UNL     1      -6.669  -1.133   2.354  1.00  0.00           H  
HETATM   70  H27 UNL     1      -7.465  -1.238   0.694  1.00  0.00           H  
HETATM   71  H28 UNL     1      -8.427  -1.459   2.227  1.00  0.00           H  
HETATM   72  H29 UNL     1      -8.061   3.131   1.904  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   47
CONECT    5    6   39   39
CONECT    6    7   48
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   49
CONECT   11   12   12   50
CONECT   12   13   51
CONECT   13   14   14   52
CONECT   14   15
CONECT   15   16   16
CONECT   16   17
CONECT   17   18   53
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   22   22   38
CONECT   22   23   54
CONECT   23   24   24   55
CONECT   24   25   37
CONECT   25   26   56
CONECT   26   27   27   28
CONECT   28   29   29   36
CONECT   29   30   57
CONECT   30   31   31   58
CONECT   31   32   33
CONECT   32   59   60   61
CONECT   33   34   36   36
CONECT   34   35
CONECT   35   62   63   64
CONECT   36   65
CONECT   37   38   38   66
CONECT   38   67
CONECT   39   40   68
CONECT   40   41   43   43
CONECT   41   42
CONECT   42   69   70   71
CONECT   43   72
END

HMDB0259934
     RDKit          3D
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-meth...
 72 76  0  0  0  0  0  0  0  0999 V2000
   -7.7689    5.4615    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    5.0139    0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549    3.6472    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    3.2055   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    1.8379   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    1.4662   -1.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    0.2111   -1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -0.7810   -0.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -1.9532   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -2.9335    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -4.1665    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -4.4295   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -3.4484   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.2126   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -1.2542   -2.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.0253   -2.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    0.9479   -2.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    0.5609   -4.0056 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9538   -0.6393   -4.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    1.6941   -4.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.2266   -3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -1.0228   -2.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -1.2013   -1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -0.1541   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.2823   -0.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -1.4635   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -2.6014   -0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -1.4118    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -2.4829    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -2.4790    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023   -1.4058    2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   -1.4508    3.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141   -0.3420    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8649    0.7481    1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    1.8940    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   -0.3486    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    1.1167   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.3168   -2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9424    0.9585    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    1.4057    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7834    0.5015    1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5717   -0.9087    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2523    2.7430    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    6.5707    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6908    5.0175    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7383    5.2429    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    3.9344   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    2.2061   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -2.7137    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -4.9594    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -5.3986   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -3.6331   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    1.8772   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.8788   -3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -2.2081   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.6257   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -3.3466    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535   -3.3297    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826   -2.4927    3.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199   -0.8566    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891   -0.9606    4.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609    1.7010   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0045    2.5795    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661    2.4547    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    0.4996    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    1.9984   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    2.3130   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159   -0.1036    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6692   -1.1327    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4652   -1.2376    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4266   -1.4588    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0610    3.1311    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 24 37  1  0
 37 38  2  0
  5 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43  3  1  0
 16  7  1  0
 38 21  1  0
 14  9  1  0
 36 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  6 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 17 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 29 57  1  0
 30 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
 35 62  1  0
 35 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 42 69  1  0
 42 70  1  0
 42 71  1  0
 43 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
XL 765	ChEBI
XL-765	ChEBI
N-[4-({3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}sulphamoyl)phenyl]-3-methoxy-4-methylbenzamide	Generator
Voxtalisib	MeSH

Chemical Formula

C₃₁H₂₉N₅O₆S

Average Molecular Weight

599.66

Monoisotopic Molecular Weight

599.183854848

IUPAC Name

N-[4-({3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide

Traditional Name

N-[4-({3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC(OC)=C(C)C=C3)C=C2)=C1

InChI Identifier

InChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)

InChI Key

HJSSPYJVWLTYHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Diazanaphthalene
Quinoxaline
Dimethoxybenzene
M-dimethoxybenzene
Benzenesulfonamide
Methoxyaniline
Benzoic acid or derivatives
Benzamide
Toluamide
P-toluamide
Benzenesulfonyl group
Methoxybenzene
Anisole
Benzoyl
Phenol ether
Aniline or substituted anilines
Phenoxy compound
Aminopyrazine
Alkyl aryl ether
Toluene
Pyrazine
Imidolactam
Organosulfonic acid amide
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:71958 )
sulfonamide (CHEBI:71958 )
benzamides (CHEBI:71958 )
quinoxaline derivative (CHEBI:71958 )
aromatic amine (CHEBI:71958 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.94	ALOGPS
logP	5.55	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	6.11	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.77 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	163.36 m³·mol⁻¹	ChemAxon
Polarizability	63.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	241.833	32859911
AllCCS	[M+H-H2O]+	240.52	32859911
AllCCS	[M+Na]+	243.35	32859911
AllCCS	[M+NH4]+	243.016	32859911
AllCCS	[M-H]-	220.729	32859911
AllCCS	[M+Na-2H]-	221.629	32859911
AllCCS	[M+HCOO]-	222.771	32859911
DeepCCS	[M+H]+	231.736	30932474
DeepCCS	[M-H]-	229.894	30932474
DeepCCS	[M-2H]-	263.134	30932474
DeepCCS	[M+Na]+	237.355	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide	COC1=CC(OC)=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC(OC)=C(C)C=C3)C=C2)=C1	7101.2	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide	COC1=CC(OC)=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC(OC)=C(C)C=C3)C=C2)=C1	5156.0	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide	COC1=CC(OC)=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC(OC)=C(C)C=C3)C=C2)=C1	5661.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C)=C1	5414.3	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C)=C1	4775.9	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C)=C1	7420.2	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TMS,isomer #2	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)=CC(OC)=C1	5464.0	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TMS,isomer #2	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)=CC(OC)=C1	4898.1	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TMS,isomer #2	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)=CC(OC)=C1	7598.0	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)=CC(OC)=C1	5303.0	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)=CC(OC)=C1	4655.0	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)=CC(OC)=C1	7645.4	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C)=C1	5120.5	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C)=C1	4879.2	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C)=C1	6891.1	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TMS,isomer #2	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	4981.3	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TMS,isomer #2	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	4586.0	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TMS,isomer #2	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	6848.0	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)=CC(OC)=C1	5038.1	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)=CC(OC)=C1	4846.8	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)=CC(OC)=C1	7052.4	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,3TMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	4769.5	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,3TMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	4854.6	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,3TMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	6431.3	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TBDMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1	5618.7	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TBDMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1	4932.6	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TBDMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1	7292.0	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TBDMS,isomer #2	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)=CC(OC)=C1	5704.0	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TBDMS,isomer #2	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)=CC(OC)=C1	5100.2	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TBDMS,isomer #2	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)=CC(OC)=C1	7456.2	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TBDMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C(C)(C)C)C=C2)=CC(OC)=C1	5555.5	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TBDMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C(C)(C)C)C=C2)=CC(OC)=C1	4853.2	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,1TBDMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C(C)(C)C)C=C2)=CC(OC)=C1	7512.9	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TBDMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1	5554.2	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TBDMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1	5270.0	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TBDMS,isomer #1	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=C(C)C(OC)=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1	6744.8	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TBDMS,isomer #2	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	5448.7	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TBDMS,isomer #2	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4996.9	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TBDMS,isomer #2	COC1=CC(OC)=CC(N(C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	6734.9	Standard polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TBDMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C(C)(C)C)C=C2)=CC(OC)=C1	5514.6	Semi standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TBDMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C(C)(C)C)C=C2)=CC(OC)=C1	5270.7	Standard non polar	33892256
N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide,2TBDMS,isomer #3	COC1=CC(NC2=NC3=CC=CC=C3N=C2N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N(C(=O)C3=CC=C(C)C(OC)=C3)[Si](C)(C)C(C)(C)C)C=C2)=CC(OC)=C1	6891.8	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24747393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

71958

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide (HMDB0259934)

MOL for HMDB0259934 (N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide)

3D MOL for HMDB0259934 (N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide)

3D SDF for HMDB0259934 (N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide)

3D-SDF for HMDB0259934 (N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide)

PDB for HMDB0259934 (N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide)

3D PDB for HMDB0259934 (N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide)

SMILES for HMDB0259934 (N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide)

INCHI for HMDB0259934 (N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide)

Structure for HMDB0259934 (N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide)

3D Structure for HMDB0259934 (N-[4-({3-[(3,5-Dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized