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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:42 UTC

Update Date

2021-09-26 22:52:08 UTC

HMDB ID

HMDB0244418

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide

Description

N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide 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

HMDB0244418
     RDKit          3D
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -1.3632    4.3667    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    3.3763    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    3.7390   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.9633    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.5506    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    0.2042    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -0.7433    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -2.1213    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -2.6142    0.4154 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1108   -2.0824   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -4.0775    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -1.9428    1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.3365    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -1.3411    0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -1.1112    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.5076    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -1.3019    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.6877   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -0.4919   -0.0347 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.2830   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.4958   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.0919   -2.0762 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.0023    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    4.3229   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    5.3977    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    4.1463    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.2828    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639   -0.1231    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -2.8601    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -1.4796   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -3.0222   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -1.5280   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -1.9988    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -1.6280    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.1930   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    1.3247    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 13 23  2  0
 23  4  1  0
 21 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
 23 36  1  0
M  END

  Mrv1533004251517222D          

 23 24  0  0  0  0            999 V2000
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 F   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
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244418

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC(OC2=C(F)C=C(F)C=C2)=C(NS(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13F2NO4S/c1-9(19)10-3-5-13(18-23(2,20)21)15(7-10)22-14-6-4-11(16)8-12(14)17/h3-8,18H,1-2H3

> <INCHI_KEY>
DIIYLGZNZGPXRR-UHFFFAOYSA-N

> <FORMULA>
C15H13F2NO4S

> <MOLECULAR_WEIGHT>
341.33

> <EXACT_MASS>
341.053335403

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.003496860325406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.6897235726666664

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.011834694582788

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.059432426781365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7666064941757047

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
79.81760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244418
     RDKit          3D
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -1.3632    4.3667    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    3.3763    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    3.7390   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.9633    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.5506    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    0.2042    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -0.7433    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -2.1213    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -2.6142    0.4154 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1108   -2.0824   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -4.0775    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -1.9428    1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.3365    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -1.3411    0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -1.1112    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.5076    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -1.3019    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.6877   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -0.4919   -0.0347 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.2830   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.4958   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.0919   -2.0762 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.0023    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    4.3229   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    5.3977    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    4.1463    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.2828    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639   -0.1231    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -2.8601    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -1.4796   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -3.0222   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -1.5280   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -1.9988    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -1.6280    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.1930   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    1.3247    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 13 23  2  0
 23  4  1  0
 21 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
 23 36  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   0.000   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  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       2.667  -7.700   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       1.897  -6.366   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.437  -9.034   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       6.668 -11.550   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       9.336  -6.930   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0244418
HETATM    1  C1  UNL     1      -1.363   4.367   0.024  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.279   3.376   0.020  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.909   3.739  -0.042  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.588   1.963   0.089  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.912   1.551   0.158  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.223   0.204   0.224  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.227  -0.743   0.222  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.547  -2.121   0.289  1.00  0.00           N  
HETATM    9  S1  UNL     1      -3.189  -2.614   0.415  1.00  0.00           S  
HETATM   10  C7  UNL     1      -4.111  -2.082  -1.004  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.254  -4.077   0.623  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.819  -1.943   1.628  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.104  -0.337   0.152  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.049  -1.341   0.153  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.394  -1.111   0.065  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.220  -1.508   1.103  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.582  -1.302   1.067  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.176  -0.688  -0.015  1.00  0.00           C  
HETATM   19  F1  UNL     1       6.524  -0.492  -0.035  1.00  0.00           F  
HETATM   20  C13 UNL     1       4.376  -0.283  -1.063  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.005  -0.496  -1.015  1.00  0.00           C  
HETATM   22  F2  UNL     1       2.231  -0.092  -2.076  1.00  0.00           F  
HETATM   23  C15 UNL     1       0.425   1.002   0.086  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.897   4.323  -0.940  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.006   5.398   0.225  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.101   4.146   0.844  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.729   2.283   0.162  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.264  -0.123   0.278  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.808  -2.860   0.263  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.476  -1.480  -1.690  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.462  -3.022  -1.516  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.023  -1.528  -0.719  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.793  -1.999   1.981  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.213  -1.628   1.907  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.840   0.193  -1.900  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.436   1.325   0.038  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5    5   23
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   13
CONECT    8    9   29
CONECT    9   10   11   11   12
CONECT    9   12
CONECT   10   30   31   32
CONECT   13   14   23   23
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17   33
CONECT   17   18   18   34
CONECT   18   19   20
CONECT   20   21   21   35
CONECT   21   22
CONECT   23   36
END

HMDB0244418
     RDKit          3D
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -1.3632    4.3667    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    3.3763    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    3.7390   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.9633    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.5506    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    0.2042    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -0.7433    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -2.1213    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -2.6142    0.4154 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1108   -2.0824   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -4.0775    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -1.9428    1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.3365    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -1.3411    0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -1.1112    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.5076    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -1.3019    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.6877   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -0.4919   -0.0347 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.2830   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.4958   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.0919   -2.0762 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.0023    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    4.3229   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    5.3977    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    4.1463    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.2828    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639   -0.1231    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -2.8601    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -1.4796   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -3.0222   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -1.5280   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -1.9988    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -1.6280    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.1930   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    1.3247    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 13 23  2  0
 23  4  1  0
 21 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
 23 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[4-Acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulphonamide	Generator
4'-Acetyl-2'-(2,4-difluorophenoxy)methanesulfonanilide	MeSH

Chemical Formula

C₁₅H₁₃F₂NO₄S

Average Molecular Weight

341.33

Monoisotopic Molecular Weight

341.053335403

IUPAC Name

N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide

Traditional Name

N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide

CAS Registry Number

Not Available

SMILES

CC(=O)C1=CC(OC2=C(F)C=C(F)C=C2)=C(NS(C)(=O)=O)C=C1

InChI Identifier

InChI=1S/C15H13F2NO4S/c1-9(19)10-3-5-13(18-23(2,20)21)15(7-10)22-14-6-4-11(16)8-12(14)17/h3-8,18H,1-2H3

InChI Key

DIIYLGZNZGPXRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Alkyl-phenylketone
Diaryl ether
Sulfanilide
Acetophenone
Phenylketone
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Benzoyl
Fluorobenzene
Halobenzene
Organic sulfonic acid amide
Organosulfonic acid amide
Aryl fluoride
Aryl halide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ketone
Ether
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	2.69	ALOGPS
logP	1.69	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.82 m³·mol⁻¹	ChemAxon
Polarizability	31 Å³	ChemAxon
Number of Rings	2	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]+	179.633	30932474
DeepCCS	[M-H]-	177.275	30932474
DeepCCS	[M-2H]-	211.155	30932474
DeepCCS	[M+Na]+	186.41	30932474
AllCCS	[M+H]+	174.7	32859911
AllCCS	[M+H-H2O]+	171.6	32859911
AllCCS	[M+NH4]+	177.7	32859911
AllCCS	[M+Na]+	178.6	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	170.6	32859911
AllCCS	[M+HCOO]-	170.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide	CC(=O)C1=CC(OC2=C(F)C=C(F)C=C2)=C(NS(C)(=O)=O)C=C1	4595.8	Standard polar	33892256
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide	CC(=O)C1=CC(OC2=C(F)C=C(F)C=C2)=C(NS(C)(=O)=O)C=C1	2544.2	Standard non polar	33892256
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide	CC(=O)C1=CC(OC2=C(F)C=C(F)C=C2)=C(NS(C)(=O)=O)C=C1	2484.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide,1TMS,isomer #1	CC(=O)C1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C(OC2=CC=C(F)C=C2F)=C1	2443.2	Semi standard non polar	33892256
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide,1TMS,isomer #1	CC(=O)C1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C(OC2=CC=C(F)C=C2F)=C1	2604.3	Standard non polar	33892256
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide,1TMS,isomer #1	CC(=O)C1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C(OC2=CC=C(F)C=C2F)=C1	3303.4	Standard polar	33892256
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide,1TBDMS,isomer #1	CC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C(OC2=CC=C(F)C=C2F)=C1	2673.4	Semi standard non polar	33892256
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide,1TBDMS,isomer #1	CC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C(OC2=CC=C(F)C=C2F)=C1	2843.0	Standard non polar	33892256
N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide,1TBDMS,isomer #1	CC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C(OC2=CC=C(F)C=C2F)=C1	3314.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03mi-1494000000-69a6c673a8b8e3cf1753	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide 10V, Positive-QTOF	splash10-0006-0009000000-27b3ef6c642d90f70d04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide 20V, Positive-QTOF	splash10-0006-0009000000-9ee9c2ba1c193755477a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide 40V, Positive-QTOF	splash10-0fb9-3790000000-e7e2d44b15494679815d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide 10V, Negative-QTOF	splash10-0006-0009000000-0be82d2f5a00c546a715	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide 20V, Negative-QTOF	splash10-0006-0029000000-92f67677258c93055698	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide 40V, Negative-QTOF	splash10-00or-4941000000-7d35be8cd6483120982e	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

143832

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

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 N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide (HMDB0244418)

MOL for HMDB0244418 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

3D MOL for HMDB0244418 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

3D SDF for HMDB0244418 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

3D-SDF for HMDB0244418 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

PDB for HMDB0244418 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

3D PDB for HMDB0244418 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

SMILES for HMDB0244418 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

INCHI for HMDB0244418 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

Structure for HMDB0244418 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

3D Structure for HMDB0244418 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra