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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:49:11 UTC

Update Date

2021-09-26 23:00:04 UTC

HMDB ID

HMDB0249312

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide

Description

5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide, also known as 5-DDINS, belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(dimethylamino)-n-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide 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

HMDB0249312
     RDKit          3D
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.5793    0.5333    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -0.2463    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   -0.5654   -0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -1.2507   -1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -1.4259   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.1313   -1.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.4662   -2.6750 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1811   -0.8107   -3.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -2.5191   -3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.2469   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    1.0564   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.0497   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    1.7489   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    0.4483   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.1167    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    1.1063    0.9415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    2.1532    1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200    1.1371    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.2138    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -2.1945    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7554   -0.5457   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.7959    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -0.6788    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1387   -3.1590   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    1.2775   -3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    3.0738   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    2.5031   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    2.1410    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    1.9982    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    3.1308    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    0.6932   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815    0.6321    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    2.2017    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -1.4320    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -3.2040    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -2.5617   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.4685    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -1.6126    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.1434    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END


  Mrv1652309112105492D          

 24 26  0  0  0  0            999 V2000
   -0.1876    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249312

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC1=C(C)C(C)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3

> <INCHI_KEY>
MJRGSRRZKSJHOE-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O3S

> <MOLECULAR_WEIGHT>
345.42

> <EXACT_MASS>
345.114712658

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.47613543836426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-(dimethylamino)naphthalene-1-sulfonamide

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.4087886588062313

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.560222463488988

> <JCHEM_PKA_STRONGEST_BASIC>
4.566407589466254

> <JCHEM_POLAR_SURFACE_AREA>
75.44

> <JCHEM_REFRACTIVITY>
94.09700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-(dimethylamino)naphthalene-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249312
     RDKit          3D
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.5793    0.5333    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -0.2463    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   -0.5654   -0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -1.2507   -1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -1.4259   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.1313   -1.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.4662   -2.6750 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1811   -0.8107   -3.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -2.5191   -3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.2469   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    1.0564   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.0497   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    1.7489   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    0.4483   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.1167    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    1.1063    0.9415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    2.1532    1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200    1.1371    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.2138    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -2.1945    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -1.8421   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554   -0.5457   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.7959    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -0.6788    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -0.1255    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1387   -3.1590   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1297    2.2017    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -1.4320    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1769   -2.5617   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.4685    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -1.6126    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.1434    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  2  0
 23 24  1  0
 23  2  1  0
 22 10  1  0
 22 14  1  0
  1 25  1  0
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 18 35  1  0
 18 36  1  0
 18 37  1  0
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 20 39  1  0
 21 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  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      -0.350   6.412   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.495   5.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.741   3.224   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -3.771   4.368   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.001   5.702   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.627   7.109   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0249312
HETATM    1  C1  UNL     1       4.579   0.533   2.044  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.250  -0.246   0.840  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.086  -0.565  -0.140  1.00  0.00           N  
HETATM    4  O1  UNL     1       4.466  -1.251  -1.033  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.197  -1.426  -0.704  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.239  -2.131  -1.462  1.00  0.00           N  
HETATM    7  S1  UNL     1       1.239  -1.466  -2.675  1.00  0.00           S  
HETATM    8  O2  UNL     1       2.181  -0.811  -3.681  1.00  0.00           O  
HETATM    9  O3  UNL     1       0.515  -2.519  -3.460  1.00  0.00           O  
HETATM   10  C4  UNL     1       0.197  -0.247  -2.051  1.00  0.00           C  
HETATM   11  C5  UNL     1       0.275   1.056  -2.487  1.00  0.00           C  
HETATM   12  C6  UNL     1      -0.549   2.050  -1.994  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.489   1.749  -1.032  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.598   0.448  -0.567  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.534   0.117   0.390  1.00  0.00           C  
HETATM   16  N3  UNL     1      -3.390   1.106   0.941  1.00  0.00           N  
HETATM   17  C10 UNL     1      -2.791   2.153   1.744  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.820   1.137   0.754  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.615  -1.214   0.825  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.790  -2.194   0.325  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.868  -1.842  -0.624  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.755  -0.546  -1.078  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.017  -0.796   0.493  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.807  -0.679   1.317  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.146  -0.125   2.732  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.300   1.336   1.719  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.706   1.016   2.518  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.139  -3.159  -1.254  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.017   1.278  -3.243  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.487   3.074  -2.337  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.154   2.503  -0.629  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.699   2.141   1.671  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.045   1.998   2.834  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.215   3.131   1.400  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.135   0.693  -0.211  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.382   0.632   1.559  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.130   2.202   0.720  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.364  -1.432   1.577  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.855  -3.204   0.658  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.177  -2.562  -1.069  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.067  -0.468   2.394  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.238  -1.613   1.329  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.181   0.143   0.942  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   23
CONECT    3    4
CONECT    4    5
CONECT    5    6   23   23
CONECT    6    7   28
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   22
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   22
CONECT   15   16   19
CONECT   16   17   18
CONECT   17   32   33   34
CONECT   18   35   36   37
CONECT   19   20   20   38
CONECT   20   21   39
CONECT   21   22   22   40
CONECT   23   24
CONECT   24   41   42   43
END

HMDB0249312
     RDKit          3D
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide
 43 45  0  0  0  0  0  0  0  0999 V2000
    4.5793    0.5333    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -0.2463    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   -0.5654   -0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -1.2507   -1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -1.4259   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.1313   -1.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.4662   -2.6750 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1811   -0.8107   -3.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -2.5191   -3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.2469   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    1.0564   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.0497   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    1.7489   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    0.4483   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.1167    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    1.1063    0.9415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    2.1532    1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200    1.1371    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.2138    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -2.1945    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -1.8421   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554   -0.5457   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.7959    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -0.6788    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -0.1255    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    1.3362    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    1.0156    2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -3.1590   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    1.2775   -3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    3.0738   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    2.5031   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    2.1410    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    1.9982    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    3.1308    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    0.6932   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815    0.6321    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    2.2017    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -1.4320    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -3.2040    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -2.5617   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.4685    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -1.6126    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.1434    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  2  0
 23 24  1  0
 23  2  1  0
 22 10  1  0
 22 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulphonamide	Generator
5-DDINS	HMDB

Chemical Formula

C₁₇H₁₉N₃O₃S

Average Molecular Weight

345.42

Monoisotopic Molecular Weight

345.114712658

IUPAC Name

N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-(dimethylamino)naphthalene-1-sulfonamide

Traditional Name

N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-(dimethylamino)naphthalene-1-sulfonamide

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC1=C(C)C(C)=NO1

InChI Identifier

InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3

InChI Key

MJRGSRRZKSJHOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
1-naphthalene sulfonamide
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Organosulfonic acid amide
Azole
Isoxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Aminosulfonyl compound
Tertiary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.18	ALOGPS
logP	2.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.56	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.1 m³·mol⁻¹	ChemAxon
Polarizability	35.48 Å³	ChemAxon
Number of Rings	3	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]+	174.057	30932474
DeepCCS	[M-H]-	171.699	30932474
DeepCCS	[M-2H]-	205.667	30932474
DeepCCS	[M+Na]+	180.895	30932474
AllCCS	[M+H]+	181.0	32859911
AllCCS	[M+H-H2O]+	177.9	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.7	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	181.5	32859911
AllCCS	[M+HCOO]-	181.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.9826 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2004.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	278.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	89.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	449.5 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	623.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	72.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1058.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	389.6 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	1527.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	298.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	163.0 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	48.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC1=C(C)C(C)=NO1	4256.4	Standard polar	33892256
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC1=C(C)C(C)=NO1	2976.8	Standard non polar	33892256
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC1=C(C)C(C)=NO1	2818.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide,1TMS,isomer #1	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C(N(C)C)C=CC=C23)=C1C	2888.4	Semi standard non polar	33892256
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide,1TMS,isomer #1	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C(N(C)C)C=CC=C23)=C1C	2822.8	Standard non polar	33892256
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide,1TMS,isomer #1	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C(N(C)C)C=CC=C23)=C1C	3887.7	Standard polar	33892256
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide,1TBDMS,isomer #1	CC1=NOC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C(N(C)C)C=CC=C23)=C1C	3139.4	Semi standard non polar	33892256
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide,1TBDMS,isomer #1	CC1=NOC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C(N(C)C)C=CC=C23)=C1C	3040.7	Standard non polar	33892256
5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide,1TBDMS,isomer #1	CC1=NOC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C(N(C)C)C=CC=C23)=C1C	3865.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ai-5927000000-91fa6e27dfef3bbceb59	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide 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 - 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide 10V, Positive-QTOF	splash10-0002-0009000000-2498cd4e381e1cc34a90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide 20V, Positive-QTOF	splash10-01vk-4914000000-acb21825d99e9b7ad5d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide 40V, Positive-QTOF	splash10-00r6-9202000000-c876452db3d24d567de4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide 10V, Negative-QTOF	splash10-0006-0009000000-d783f3d34c3fae088363	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide 20V, Negative-QTOF	splash10-006x-0649000000-322e76e18bbf87301b3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide 40V, Negative-QTOF	splash10-0udl-3941000000-0e77ab4c630a6b6089a7	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

109036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122272

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 5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide (HMDB0249312)

MOL for HMDB0249312 (5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide)

3D MOL for HMDB0249312 (5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide)

3D SDF for HMDB0249312 (5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide)

3D-SDF for HMDB0249312 (5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide)

PDB for HMDB0249312 (5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide)

3D PDB for HMDB0249312 (5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide)

SMILES for HMDB0249312 (5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide)

INCHI for HMDB0249312 (5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide)

Structure for HMDB0249312 (5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide)

3D Structure for HMDB0249312 (5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra