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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:13:07 UTC

Update Date

2021-09-26 22:55:04 UTC

HMDB ID

HMDB0246182

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide

Description

2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide 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 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-dichloro-n-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide 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


  Mrv1652309112101132D          

 29 30  0  0  0  0            999 V2000
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.6480    0.0000 O   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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 17 22  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END

HMDB0246182
     RDKit          3D
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -7.1798    0.9985    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -0.0435   -0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999   -1.3204    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    0.1777   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    0.1194    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.3483   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    0.4872   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.2445    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    0.3726    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.0752    1.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.9318    1.8392 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2445   -2.3824    1.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -1.0282    3.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -0.6225    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -1.3650   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -2.6614   -0.6950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -1.1070   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552   -0.0969   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274    0.1423   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225   -0.9014   -0.8669 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    0.2213   -2.4519 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    1.2869   -0.6355 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    0.6371    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.3912    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.3583    2.7917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    0.7663   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    1.0284   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    0.8938   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    1.2455   -2.8482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666    1.9397   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    1.0469    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3000    0.7547    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170   -2.1102   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152   -1.4272    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716   -1.3002    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    1.1372   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8442    1.4252    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.8763   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    1.3415   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 17 18  2  0
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 18 23  1  0
 23 24  2  0
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  9 26  2  0
 26 27  1  0
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 28  7  1  0
 24 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 17 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
M  END


  Mrv1652309112101132D          

 29 30  0  0  0  0            999 V2000
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.6480    0.0000 O   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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 17 22  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246182

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCOC1=C(Cl)C=CC(NS(=O)(=O)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl3F3N2O3S/c1-25(2)5-6-28-15-9-11(3-4-12(15)18)24-29(26,27)16-13(19)7-10(8-14(16)20)17(21,22)23/h3-4,7-9,24H,5-6H2,1-2H3

> <INCHI_KEY>
UIZHOFJFIOCYLH-UHFFFAOYSA-N

> <FORMULA>
C17H16Cl3F3N2O3S

> <MOLECULAR_WEIGHT>
491.73

> <EXACT_MASS>
489.9899311

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
42.14752969475839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichloro-N-{4-chloro-3-[2-(dimethylamino)ethoxy]phenyl}-4-(trifluoromethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
3.7947328602417145

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.510123251710589

> <JCHEM_PKA_STRONGEST_BASIC>
8.681977955402754

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
107.7606

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichloro-N-{4-chloro-3-[2-(dimethylamino)ethoxy]phenyl}-4-(trifluoromethyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246182
     RDKit          3D
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -7.1798    0.9985    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -0.0435   -0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999   -1.3204    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    0.1777   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    0.1194    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.3483   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    0.4872   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.2445    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    0.3726    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.0752    1.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.9318    1.8392 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2445   -2.3824    1.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -1.0282    3.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -0.6225    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -1.3650   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -2.6614   -0.6950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -1.1070   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552   -0.0969   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274    0.1423   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225   -0.9014   -0.8669 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    0.2213   -2.4519 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    1.2869   -0.6355 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    0.6371    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.3912    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.3583    2.7917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    0.7663   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    1.0284   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    0.8938   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    1.2455   -2.8482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666    1.9397   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    1.0469    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3000    0.7547    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170   -2.1102   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152   -1.4272    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716   -1.3002    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    1.1372   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048   -0.6336   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705    0.7049    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -0.9614    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.0840    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.6321    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -1.6757   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442    1.4252    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.8763   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    1.3415   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
  9 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  7  1  0
 24 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 17 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -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  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334 -10.010   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  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.335 -10.780   0.000  0.00  0.00           N+0
HETATM   14  S   UNK     0       6.668 -10.010   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       7.438 -11.344   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.898  -8.676   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       9.336 -11.550   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      13.337  -6.160   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      12.773  -8.264   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      11.233  -5.596   0.000  0.00  0.00           F+0
HETATM   28 Cl   UNK     0       6.668  -6.930   0.000  0.00  0.00          Cl+0
HETATM   29 Cl   UNK     0       0.000  -7.700   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   22                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   18                                                            
CONECT   29    8                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0246182
HETATM    1  C1  UNL     1      -7.180   0.998   0.261  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.507  -0.044  -0.472  1.00  0.00           N  
HETATM    3  C2  UNL     1      -6.700  -1.320   0.209  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.175   0.178  -0.860  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.117   0.119   0.239  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.926   0.348  -0.213  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.662   0.487  -0.346  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.762   0.244   0.660  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.624   0.373   0.522  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.384   0.075   1.672  1.00  0.00           N  
HETATM   11  S1  UNL     1       2.678  -0.932   1.839  1.00  0.00           S  
HETATM   12  O2  UNL     1       2.245  -2.382   1.476  1.00  0.00           O  
HETATM   13  O3  UNL     1       3.088  -1.028   3.327  1.00  0.00           O  
HETATM   14  C8  UNL     1       4.130  -0.622   0.956  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.512  -1.365  -0.168  1.00  0.00           C  
HETATM   16 CL1  UNL     1       3.455  -2.661  -0.695  1.00  0.00          CL  
HETATM   17  C10 UNL     1       5.691  -1.107  -0.809  1.00  0.00           C  
HETATM   18  C11 UNL     1       6.555  -0.097  -0.386  1.00  0.00           C  
HETATM   19  C12 UNL     1       7.827   0.142  -1.078  1.00  0.00           C  
HETATM   20  F1  UNL     1       8.722  -0.901  -0.867  1.00  0.00           F  
HETATM   21  F2  UNL     1       7.686   0.221  -2.452  1.00  0.00           F  
HETATM   22  F3  UNL     1       8.448   1.287  -0.635  1.00  0.00           F  
HETATM   23  C13 UNL     1       6.165   0.637   0.726  1.00  0.00           C  
HETATM   24  C14 UNL     1       5.000   0.391   1.375  1.00  0.00           C  
HETATM   25 CL2  UNL     1       4.538   1.358   2.792  1.00  0.00          CL  
HETATM   26  C15 UNL     1       1.129   0.766  -0.706  1.00  0.00           C  
HETATM   27  C16 UNL     1       0.243   1.028  -1.757  1.00  0.00           C  
HETATM   28  C17 UNL     1      -1.098   0.894  -1.579  1.00  0.00           C  
HETATM   29 CL3  UNL     1      -2.215   1.245  -2.848  1.00  0.00          CL  
HETATM   30  H1  UNL     1      -7.067   1.940  -0.309  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.020   1.047   1.330  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.300   0.755   0.153  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.617  -2.110  -0.532  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.015  -1.427   1.048  1.00  0.00           H  
HETATM   35  H6  UNL     1      -7.772  -1.300   0.548  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.081   1.137  -1.444  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.905  -0.634  -1.589  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.470   0.705   1.134  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.188  -0.961   0.626  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.106  -0.084   1.666  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.025   0.632   2.566  1.00  0.00           H  
HETATM   42  H13 UNL     1       6.005  -1.676  -1.663  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.844   1.425   1.058  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.197   0.876  -0.824  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.691   1.341  -2.714  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7
CONECT    7    8    8   28
CONECT    8    9   40
CONECT    9   10   26   26
CONECT   10   11   41
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   15   24
CONECT   15   16   17
CONECT   17   18   18   42
CONECT   18   19   23
CONECT   19   20   21   22
CONECT   23   24   24   43
CONECT   24   25
CONECT   26   27   44
CONECT   27   28   28   45
CONECT   28   29
END

HMDB0246182
     RDKit          3D
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -7.1798    0.9985    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -0.0435   -0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999   -1.3204    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    0.1777   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    0.1194    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.3483   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    0.4872   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.2445    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    0.3726    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.0752    1.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.9318    1.8392 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2445   -2.3824    1.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -1.0282    3.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -0.6225    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -1.3650   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -2.6614   -0.6950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -1.1070   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552   -0.0969   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274    0.1423   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225   -0.9014   -0.8669 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    0.2213   -2.4519 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    1.2869   -0.6355 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    0.6371    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.3912    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.3583    2.7917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    0.7663   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    1.0284   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    0.8938   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    1.2455   -2.8482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666    1.9397   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    1.0469    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3000    0.7547    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170   -2.1102   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152   -1.4272    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716   -1.3002    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    1.1372   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048   -0.6336   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705    0.7049    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -0.9614    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.0840    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.6321    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -1.6757   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442    1.4252    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.8763   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    1.3415   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
  9 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  7  1  0
 24 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 17 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulphonamide	Generator
2,6-Dichloro-N-(4-chloro-3-((2-(dimethylamino)ethyl)oxy)phenyl)-4-(trifluoromethyl)benzenesulfonamide	HMDB

Chemical Formula

C₁₇H₁₆Cl₃F₃N₂O₃S

Average Molecular Weight

491.73

Monoisotopic Molecular Weight

489.9899311

IUPAC Name

2,6-dichloro-N-{4-chloro-3-[2-(dimethylamino)ethoxy]phenyl}-4-(trifluoromethyl)benzene-1-sulfonamide

Traditional Name

2,6-dichloro-N-{4-chloro-3-[2-(dimethylamino)ethoxy]phenyl}-4-(trifluoromethyl)benzenesulfonamide

CAS Registry Number

Not Available

SMILES

CN(C)CCOC1=C(Cl)C=CC(NS(=O)(=O)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F)=C1

InChI Identifier

InChI=1S/C17H16Cl3F3N2O3S/c1-25(2)5-6-28-15-9-11(3-4-12(15)18)24-29(26,27)16-13(19)7-10(8-14(16)20)17(21,22)23/h3-4,7-9,24H,5-6H2,1-2H3

InChI Key

UIZHOFJFIOCYLH-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

Trifluoromethylbenzene
Benzenesulfonamide
Sulfanilide
Benzenesulfonyl group
Phenoxy compound
Phenol ether
1,3-dichlorobenzene
Alkyl aryl ether
Halobenzene
Chlorobenzene
Aryl chloride
Aryl halide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Ether
Organofluoride
Organochloride
Organohalogen compound
Organosulfur compound
Alkyl fluoride
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Alkyl halide
Organonitrogen compound
Organooxygen 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)

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	5.19	ALOGPS
logP	3.79	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	6.51	ChemAxon
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.76 m³·mol⁻¹	ChemAxon
Polarizability	42.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	202.784	30932474
DeepCCS	[M-H]-	200.426	30932474
DeepCCS	[M-2H]-	234.003	30932474
DeepCCS	[M+Na]+	209.231	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide	CN(C)CCOC1=C(Cl)C=CC(NS(=O)(=O)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F)=C1	4419.6	Standard polar	33892256
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide	CN(C)CCOC1=C(Cl)C=CC(NS(=O)(=O)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F)=C1	2983.5	Standard non polar	33892256
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide	CN(C)CCOC1=C(Cl)C=CC(NS(=O)(=O)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F)=C1	2897.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #1	CN(C)CCOC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)=CC=C1Cl	2808.6	Semi standard non polar	33892256
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #1	CN(C)CCOC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)=CC=C1Cl	3103.7	Standard non polar	33892256
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #1	CN(C)CCOC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)=CC=C1Cl	3405.2	Standard polar	33892256
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #1	CN(C)CCOC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)=CC=C1Cl	3045.0	Semi standard non polar	33892256
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #1	CN(C)CCOC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)=CC=C1Cl	3321.4	Standard non polar	33892256
2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #1	CN(C)CCOC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)=CC=C1Cl	3428.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9010000000-98e8d0c12118a625ffe8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide 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 - 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide 10V, Negative-QTOF	splash10-000i-0000900000-cf8a79cdcd3a2f563904	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide 20V, Negative-QTOF	splash10-014i-0000900000-ad96f5e417124aaf8eda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide 40V, Negative-QTOF	splash10-001i-9000100000-85f9d85e3d43593e4f52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide 10V, Positive-QTOF	splash10-0006-0000900000-f85402dc7e60e2aadada	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide 20V, Positive-QTOF	splash10-014i-0000900000-d03a61186e1f736b498d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide 40V, Positive-QTOF	splash10-01e9-7439800000-0d4e720b7860039b9a9b	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

8453643

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10278166

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 2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide (HMDB0246182)

MOL for HMDB0246182 (2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide)

3D MOL for HMDB0246182 (2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide)

3D SDF for HMDB0246182 (2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide)

3D-SDF for HMDB0246182 (2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide)

PDB for HMDB0246182 (2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide)

3D PDB for HMDB0246182 (2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide)

SMILES for HMDB0246182 (2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide)

INCHI for HMDB0246182 (2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide)

Structure for HMDB0246182 (2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide)

3D Structure for HMDB0246182 (2,6-Dichloro-N-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra