Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:41:25 UTC

Update Date

2021-09-26 23:08:22 UTC

HMDB ID

HMDB0254409

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mefluidide

Description

MEFLUIDIDE belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Based on a literature review very few articles have been published on MEFLUIDIDE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mefluidide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mefluidide 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

HMDB0254409
     RDKit          3D
Mefluidide
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.6681    1.4712   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    0.9459   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.2958    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    0.1698   -1.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -0.3272   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.3949   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.0549    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    0.6607    1.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    1.9307    0.3838 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2081    2.4434    1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    3.1126    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    1.4657   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    0.4554   -1.1114 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    2.5394   -1.7962 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.1004   -2.0881 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -1.2913    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.8313    2.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -2.0262    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -1.5449    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -2.2940   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    0.8606   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    2.5239   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    1.4362   -3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    1.4033    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.3304   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    0.3543    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.3874    3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -2.9463    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.6838    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -2.9946    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -3.3669   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -2.2947   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -1.8516    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  7 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  8 26  1  0
 17 27  1  0
 17 28  1  0
 17 29  1  0
 18 30  1  0
 20 31  1  0
 20 32  1  0
 20 33  1  0
M  END


  Mrv1572004191602132D          

 20 20  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  4  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254409

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC1=CC(NS(=O)(=O)C(F)(F)F)=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)

> <INCHI_KEY>
OKIBNKKYNPBDRS-UHFFFAOYSA-N

> <FORMULA>
C11H13F3N2O3S

> <MOLECULAR_WEIGHT>
310.29

> <EXACT_MASS>
310.05989795

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.94473064989122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2,4-dimethyl-5-(trifluoromethanesulfonamido)phenyl]ethanimidic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.446805439666667

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.729447675079091

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.939180149360098

> <JCHEM_PKA_STRONGEST_BASIC>
1.3506111950064714

> <JCHEM_POLAR_SURFACE_AREA>
78.76

> <JCHEM_REFRACTIVITY>
68.89210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2,4-dimethyl-5-(trifluoromethanesulfonamido)phenyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254409
     RDKit          3D
Mefluidide
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.6681    1.4712   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    0.9459   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.2958    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    0.1698   -1.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -0.3272   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.3949   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.0549    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    0.6607    1.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    1.9307    0.3838 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2081    2.4434    1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    3.1126    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    1.4657   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    0.4554   -1.1114 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    2.5394   -1.7962 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.1004   -2.0881 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -1.2913    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.8313    2.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -2.0262    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -1.5449    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -2.2940   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    0.8606   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    2.5239   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    1.4362   -3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    1.4033    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.3304   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    0.3543    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.3874    3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -2.9463    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.6838    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -2.9946    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -3.3669   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -2.2947   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -1.8516    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  7 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  8 26  1  0
 17 27  1  0
 17 28  1  0
 17 29  1  0
 18 30  1  0
 20 31  1  0
 20 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   12  F   UNK     0       5.335  -4.620   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       3.231  -5.184   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       4.771  -2.516   0.000  0.00  0.00           F+0
HETATM   15  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    6    7                                                       
CONECT    5    9   10                                                       
CONECT    6    1    4    9                                                  
CONECT    7    2    4   10                                                  
CONECT    8    3   15   17                                                  
CONECT    9    5    6   15                                                  
CONECT   10    5    7   16                                                  
CONECT   11   12   13   14   20                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    8    9                                                       
CONECT   16   10   20                                                       
CONECT   17    8                                                            
CONECT   18   20                                                            
CONECT   19   20                                                            
CONECT   20   11   16   18   19                                             
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0254409
HETATM    1  C1  UNL     1      -3.668   1.471  -2.147  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.727   0.946  -1.118  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.892   1.296   0.193  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.777   0.170  -1.503  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.883  -0.327  -0.515  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.246   0.395  -0.137  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.133  -0.055   0.816  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.287   0.661   1.228  1.00  0.00           N  
HETATM    9  S1  UNL     1       3.019   1.931   0.384  1.00  0.00           S  
HETATM   10  O2  UNL     1       4.208   2.443   1.151  1.00  0.00           O  
HETATM   11  O3  UNL     1       2.122   3.113   0.169  1.00  0.00           O  
HETATM   12  C6  UNL     1       3.628   1.466  -1.222  1.00  0.00           C  
HETATM   13  F1  UNL     1       4.584   0.455  -1.111  1.00  0.00           F  
HETATM   14  F2  UNL     1       4.281   2.539  -1.796  1.00  0.00           F  
HETATM   15  F3  UNL     1       2.622   1.100  -2.088  1.00  0.00           F  
HETATM   16  C7  UNL     1       0.817  -1.291   1.377  1.00  0.00           C  
HETATM   17  C8  UNL     1       1.737  -1.831   2.413  1.00  0.00           C  
HETATM   18  C9  UNL     1      -0.273  -2.026   1.038  1.00  0.00           C  
HETATM   19  C10 UNL     1      -1.143  -1.545   0.077  1.00  0.00           C  
HETATM   20  C11 UNL     1      -2.349  -2.294  -0.341  1.00  0.00           C  
HETATM   21  H1  UNL     1      -4.603   0.861  -2.099  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.891   2.524  -1.876  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.213   1.436  -3.146  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.758   1.403   0.677  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.405   1.330  -0.615  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.715   0.354   2.155  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.504  -1.387   3.408  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.602  -2.946   2.507  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.794  -1.684   2.113  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.515  -2.995   1.482  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.257  -3.367  -0.066  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.470  -2.295  -1.461  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.283  -1.852   0.056  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    4
CONECT    3   24
CONECT    4    5
CONECT    5    6    6   19
CONECT    6    7   25
CONECT    7    8   16   16
CONECT    8    9   26
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   14   15
CONECT   16   17   18
CONECT   17   27   28   29
CONECT   18   19   19   30
CONECT   19   20
CONECT   20   31   32   33
END

HMDB0254409
     RDKit          3D
Mefluidide
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.6681    1.4712   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    0.9459   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.2958    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    0.1698   -1.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -0.3272   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.3949   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.0549    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    0.6607    1.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    1.9307    0.3838 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2081    2.4434    1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    3.1126    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    1.4657   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    0.4554   -1.1114 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    2.5394   -1.7962 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.1004   -2.0881 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -1.2913    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.8313    2.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -2.0262    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -1.5449    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -2.2940   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    0.8606   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    2.5239   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    1.4362   -3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    1.4033    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.3304   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    0.3543    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.3874    3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -2.9463    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.6838    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -2.9946    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -3.3669   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -2.2947   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -1.8516    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  7 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  8 26  1  0
 17 27  1  0
 17 28  1  0
 17 29  1  0
 18 30  1  0
 20 31  1  0
 20 32  1  0
 20 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2,4-Dimethyl-5-(((trifluoromethyl)sulfonyl)amino)phenyl)acetamide	MeSH
Mefluidide	MeSH
N-[2,4-Dimethyl-5-(trifluoromethanesulfonamido)phenyl]ethanimidate	Generator
N-[2,4-Dimethyl-5-(trifluoromethanesulphonamido)phenyl]ethanimidate	Generator
N-[2,4-Dimethyl-5-(trifluoromethanesulphonamido)phenyl]ethanimidic acid	Generator

Chemical Formula

C₁₁H₁₃F₃N₂O₃S

Average Molecular Weight

310.29

Monoisotopic Molecular Weight

310.05989795

IUPAC Name

N-[2,4-dimethyl-5-(trifluoromethanesulfonamido)phenyl]ethanimidic acid

Traditional Name

N-[2,4-dimethyl-5-(trifluoromethanesulfonamido)phenyl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1=CC(NS(=O)(=O)C(F)(F)F)=C(C)C=C1C

InChI Identifier

InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)

InChI Key

OKIBNKKYNPBDRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Acetanilide
Sulfanilide
N-acetylarylamine
Anilide
N-arylamide
M-xylene
Xylene
Organic sulfonic acid amide
Organosulfonic acid amide
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Acetamide
Organic sulfonic acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Trihalomethane
Carboxylic acid derivative
Alkyl fluoride
Hydrocarbon derivative
Halomethane
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sulfonamide (CHEBI:81930 )
Anilide herbicides (C18743 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.09	ALOGPS
logP	3.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	1.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.89 m³·mol⁻¹	ChemAxon
Polarizability	26.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.146	30932474
DeepCCS	[M-H]-	160.788	30932474
DeepCCS	[M-2H]-	194.176	30932474
DeepCCS	[M+Na]+	169.404	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	161.9	32859911
AllCCS	[M+NH4]+	168.1	32859911
AllCCS	[M+Na]+	168.9	32859911
AllCCS	[M-H]-	161.7	32859911
AllCCS	[M+Na-2H]-	161.6	32859911
AllCCS	[M+HCOO]-	161.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.1757 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1687.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	305.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	424.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	566.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	901.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	381.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1179.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	365.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	216.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	115.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mefluidide	CC(O)=NC1=CC(NS(=O)(=O)C(F)(F)F)=C(C)C=C1C	3103.3	Standard polar	33892256
Mefluidide	CC(O)=NC1=CC(NS(=O)(=O)C(F)(F)F)=C(C)C=C1C	2125.5	Standard non polar	33892256
Mefluidide	CC(O)=NC1=CC(NS(=O)(=O)C(F)(F)F)=C(C)C=C1C	1922.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mefluidide,2TMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C)S(=O)(=O)C(F)(F)F)=C(C)C=C1C)O[Si](C)(C)C	1859.7	Semi standard non polar	33892256
Mefluidide,2TMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C)S(=O)(=O)C(F)(F)F)=C(C)C=C1C)O[Si](C)(C)C	2247.8	Standard non polar	33892256
Mefluidide,2TMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C)S(=O)(=O)C(F)(F)F)=C(C)C=C1C)O[Si](C)(C)C	2467.0	Standard polar	33892256
Mefluidide,2TBDMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C(F)(F)F)=C(C)C=C1C)O[Si](C)(C)C(C)(C)C	2295.4	Semi standard non polar	33892256
Mefluidide,2TBDMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C(F)(F)F)=C(C)C=C1C)O[Si](C)(C)C(C)(C)C	2719.2	Standard non polar	33892256
Mefluidide,2TBDMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C(F)(F)F)=C(C)C=C1C)O[Si](C)(C)C(C)(C)C	2594.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mefluidide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-7790000000-e3e41fa1e5d33c34dd22	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefluidide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefluidide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefluidide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefluidide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefluidide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 10V, Positive-QTOF	splash10-03di-0596000000-b4b5088e72599ae35d40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 20V, Positive-QTOF	splash10-03di-0920000000-f509b57bbb572ca9847e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 40V, Positive-QTOF	splash10-022c-3910000000-d780e042f8a2ba933d60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 10V, Negative-QTOF	splash10-0a4i-1249000000-6bc7ac32ea96b0c0a821	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 20V, Negative-QTOF	splash10-05o0-3982000000-2454c313b4affd2a16ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 40V, Negative-QTOF	splash10-001i-1900000000-2ee0b4cb81eef9ae7108	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 10V, Positive-QTOF	splash10-03di-0039000000-690a0ddfd86788e60733	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 20V, Positive-QTOF	splash10-014i-0090000000-e4969891acf090308f88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 40V, Positive-QTOF	splash10-014i-2960000000-6f5eff3e19010c6a72a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 10V, Negative-QTOF	splash10-014i-0094000000-87d75fcb0e56aed978d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 20V, Negative-QTOF	splash10-067i-0985000000-a6f28d0f77b958255c60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefluidide 40V, Negative-QTOF	splash10-014i-0590000000-29e341585a6df7131332	2021-10-12	Wishart Lab	View Spectrum

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

37346

KEGG Compound ID

C18743

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40896

PDB ID

Not Available

ChEBI ID

Not Available

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 Mefluidide (HMDB0254409)

MOL for HMDB0254409 (Mefluidide)

3D MOL for HMDB0254409 (Mefluidide)

3D SDF for HMDB0254409 (Mefluidide)

3D-SDF for HMDB0254409 (Mefluidide)

PDB for HMDB0254409 (Mefluidide)

3D PDB for HMDB0254409 (Mefluidide)

SMILES for HMDB0254409 (Mefluidide)

INCHI for HMDB0254409 (Mefluidide)

Structure for HMDB0254409 (Mefluidide)

3D Structure for HMDB0254409 (Mefluidide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra