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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:10:15 UTC

Update Date

2021-09-26 23:13:31 UTC

HMDB ID

HMDB0257267

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide

Description

3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide, also known as ro-61-8048 sulfonamide, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a significant number of articles have been published on 3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dimethoxy-n-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)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


  Mrv1652309112120102D          

 28 30  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    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
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 15 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END

HMDB0257267
     RDKit          3D
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide
 43 45  0  0  0  0  0  0  0  0999 V2000
   -5.3572   -1.6751    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -0.5762    1.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974   -0.7697    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -1.9945    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -2.1827   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.1264   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.3509   -2.7585 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8917   -2.5351   -3.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -0.0771   -3.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -1.4872   -2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -0.3847   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.2947   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.7836   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    0.9021    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    2.0535    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    2.1619    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    1.1178    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.0621    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.1399    0.4202 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.4549   -2.1896   -0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439   -1.0367    0.9321 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6112   -0.1373    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.8107   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    1.1428   -1.1220 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    0.1154   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    0.2877    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    1.5632    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944    2.6596   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006   -1.3694    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -2.1825    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855   -2.3854    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.8383    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -3.1579   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949   -2.3423   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    2.9256    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    3.0548    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2484    1.1640    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.0803   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    2.7988    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    1.0030   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.8351   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    3.5880   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732    2.4085   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 13 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24 11  1  0
 22 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 25 40  1  0
 28 41  1  0
 28 42  1  0
 28 43  1  0
M  CHG  2  19   1  21  -1
M  END


  Mrv1652309112120102D          

 28 30  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    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
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 15 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <DATABASE_ID>
HMDB0257267

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)S(=O)(=O)NC1=NC(=CS1)C1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)

> <INCHI_KEY>
NDPBMCKQJOZAQX-UHFFFAOYSA-N

> <FORMULA>
C17H15N3O6S2

> <MOLECULAR_WEIGHT>
421.44

> <EXACT_MASS>
421.040227563

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89600619354371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.461671231

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.755478493814981

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4573291154261193

> <JCHEM_POLAR_SURFACE_AREA>
120.66000000000001

> <JCHEM_REFRACTIVITY>
101.583

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257267
     RDKit          3D
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide
 43 45  0  0  0  0  0  0  0  0999 V2000
   -5.3572   -1.6751    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -0.5762    1.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974   -0.7697    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -1.9945    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -2.1827   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.1264   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.3509   -2.7585 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8917   -2.5351   -3.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -0.0771   -3.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -1.4872   -2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -0.3847   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.2947   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.7836   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    0.9021    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    2.0535    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    2.1619    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    1.1178    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.0621    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.1399    0.4202 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.4549   -2.1896   -0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439   -1.0367    0.9321 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6112   -0.1373    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.8107   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    1.1428   -1.1220 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    0.1154   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    0.2877    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    1.5632    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944    2.6596   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006   -1.3694    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -2.1825    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855   -2.3854    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.8383    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -3.1579   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949   -2.3423   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    2.9256    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    3.0548    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2484    1.1640    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.0803   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    2.7988    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    1.0030   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.8351   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    3.5880   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732    2.4085   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 13 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24 11  1  0
 22 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 25 40  1  0
 28 41  1  0
 28 42  1  0
 28 43  1  0
M  CHG  2  19   1  21  -1
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      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.000  -0.000   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       0.088  -3.215   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.977  -6.850   0.000  0.00  0.00           N+1
HETATM   25  O   UNK     0       7.604  -5.443   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.882  -8.096   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    4   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0257267
HETATM    1  C1  UNL     1      -5.357  -1.675   2.753  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.031  -0.576   1.946  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.197  -0.770   0.860  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.662  -1.995   0.519  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.844  -2.183  -0.548  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.502  -1.126  -1.362  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.467  -1.351  -2.758  1.00  0.00           S  
HETATM    8  O2  UNL     1      -1.892  -2.535  -3.571  1.00  0.00           O  
HETATM    9  O3  UNL     1      -1.530  -0.077  -3.596  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.144  -1.487  -2.219  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.735  -0.385  -1.525  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.956  -0.295  -1.030  1.00  0.00           N  
HETATM   13  C7  UNL     1       2.349   0.784  -0.426  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.720   0.902   0.136  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.075   2.054   0.756  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.361   2.162   1.283  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.225   1.118   1.164  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.893  -0.062   0.540  1.00  0.00           C  
HETATM   19  N3  UNL     1       6.792  -1.140   0.420  1.00  0.00           N1+
HETATM   20  O4  UNL     1       6.455  -2.190  -0.150  1.00  0.00           O  
HETATM   21  O5  UNL     1       8.044  -1.037   0.932  1.00  0.00           O1-
HETATM   22  C13 UNL     1       4.611  -0.137   0.029  1.00  0.00           C  
HETATM   23  C14 UNL     1       1.438   1.811  -0.332  1.00  0.00           C  
HETATM   24  S2  UNL     1       0.082   1.143  -1.122  1.00  0.00           S  
HETATM   25  C15 UNL     1      -3.017   0.115  -1.055  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.854   0.288   0.043  1.00  0.00           C  
HETATM   27  O6  UNL     1      -4.331   1.563   0.286  1.00  0.00           O  
HETATM   28  C17 UNL     1      -3.994   2.660  -0.534  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.901  -1.369   3.671  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.416  -2.183   3.027  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.986  -2.385   2.177  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.927  -2.838   1.158  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.455  -3.158  -0.767  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.695  -2.342  -2.382  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.421   2.926   0.881  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.684   3.055   1.781  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.248   1.164   1.566  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.342  -1.080  -0.470  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.555   2.799   0.131  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.797   1.003  -1.669  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.899   2.835  -0.475  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.494   3.588  -0.213  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.273   2.408  -1.586  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   25
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   34
CONECT   11   12   12   24
CONECT   12   13
CONECT   13   14   23   23
CONECT   14   15   15   22
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   37
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   22   38
CONECT   23   24   39
CONECT   25   26   26   40
CONECT   26   27
CONECT   27   28
CONECT   28   41   42   43
END

HMDB0257267
     RDKit          3D
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide
 43 45  0  0  0  0  0  0  0  0999 V2000
   -5.3572   -1.6751    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -0.5762    1.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974   -0.7697    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -1.9945    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -2.1827   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.1264   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.3509   -2.7585 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8917   -2.5351   -3.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -0.0771   -3.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -1.4872   -2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -0.3847   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.2947   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.7836   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    0.9021    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    2.0535    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    2.1619    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    1.1178    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.0621    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.1399    0.4202 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.4549   -2.1896   -0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439   -1.0367    0.9321 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6112   -0.1373    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.8107   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    1.1428   -1.1220 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    0.1154   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    0.2877    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    1.5632    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944    2.6596   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006   -1.3694    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -2.1825    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855   -2.3854    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.8383    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -3.1579   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949   -2.3423   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    2.9256    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    3.0548    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2484    1.1640    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.0803   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    2.7988    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    1.0030   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.8351   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    3.5880   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732    2.4085   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 13 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24 11  1  0
 22 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 25 40  1  0
 28 41  1  0
 28 42  1  0
 28 43  1  0
M  CHG  2  19   1  21  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulphonamide	Generator
3,4-Dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzene-1-sulphonamide	HMDB
Ro-61-8048 sulfonamide	HMDB

Chemical Formula

C₁₇H₁₅N₃O₆S₂

Average Molecular Weight

421.44

Monoisotopic Molecular Weight

421.040227563

IUPAC Name

3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzene-1-sulfonamide

Traditional Name

3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)S(=O)(=O)NC1=NC(=CS1)C1=CC(=CC=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)

InChI Key

NDPBMCKQJOZAQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Dimethoxybenzene
O-dimethoxybenzene
Benzenesulfonamide
Nitrobenzene
Benzenesulfonyl group
Phenoxy compound
Methoxybenzene
Phenol ether
Nitroaromatic compound
Anisole
2,4-disubstituted 1,3-thiazole
Alkyl aryl ether
Organosulfonic acid amide
Sulfonyl
Thiazole
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Azole
C-nitro compound
Organic nitro compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Allyl-type 1,3-dipolar organic compound
Ether
Azacycle
Organic oxoazanium
Organic zwitterion
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:34953 )

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	3.48	ALOGPS
logP	3.46	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.76	ChemAxon
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.58 m³·mol⁻¹	ChemAxon
Polarizability	39.9 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.477	30932474
DeepCCS	[M-H]-	185.119	30932474
DeepCCS	[M-2H]-	218.004	30932474
DeepCCS	[M+Na]+	193.57	30932474
AllCCS	[M+H]+	193.6	32859911
AllCCS	[M+H-H2O]+	191.1	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	185.9	32859911
AllCCS	[M+HCOO]-	185.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.03 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2819 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2086.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	280.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	127.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	472.7 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	684.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1179.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	444.9 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	1232.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	392.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	469.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	335.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	330.4 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	94.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide	COC1=C(OC)C=C(C=C1)S(=O)(=O)NC1=NC(=CS1)C1=CC(=CC=C1)[N+]([O-])=O	5708.3	Standard polar	33892256
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide	COC1=C(OC)C=C(C=C1)S(=O)(=O)NC1=NC(=CS1)C1=CC(=CC=C1)[N+]([O-])=O	3647.7	Standard non polar	33892256
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide	COC1=C(OC)C=C(C=C1)S(=O)(=O)NC1=NC(=CS1)C1=CC(=CC=C1)[N+]([O-])=O	4003.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide,1TMS,isomer #1	COC1=CC=C(S(=O)(=O)N(C2=NC(C3=CC=CC([N+](=O)[O-])=C3)=CS2)[Si](C)(C)C)C=C1OC	3570.0	Semi standard non polar	33892256
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide,1TMS,isomer #1	COC1=CC=C(S(=O)(=O)N(C2=NC(C3=CC=CC([N+](=O)[O-])=C3)=CS2)[Si](C)(C)C)C=C1OC	3592.4	Standard non polar	33892256
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide,1TMS,isomer #1	COC1=CC=C(S(=O)(=O)N(C2=NC(C3=CC=CC([N+](=O)[O-])=C3)=CS2)[Si](C)(C)C)C=C1OC	5108.5	Standard polar	33892256
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide,1TBDMS,isomer #1	COC1=CC=C(S(=O)(=O)N(C2=NC(C3=CC=CC([N+](=O)[O-])=C3)=CS2)[Si](C)(C)C(C)(C)C)C=C1OC	3857.0	Semi standard non polar	33892256
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide,1TBDMS,isomer #1	COC1=CC=C(S(=O)(=O)N(C2=NC(C3=CC=CC([N+](=O)[O-])=C3)=CS2)[Si](C)(C)C(C)(C)C)C=C1OC	3815.4	Standard non polar	33892256
3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide,1TBDMS,isomer #1	COC1=CC=C(S(=O)(=O)N(C2=NC(C3=CC=CC([N+](=O)[O-])=C3)=CS2)[Si](C)(C)C(C)(C)C)C=C1OC	5024.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002k-0911000000-0f8d824d5020a953e438	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

4445504

KEGG Compound ID

C14126

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282337

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 3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide (HMDB0257267)

MOL for HMDB0257267 (3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide)

3D MOL for HMDB0257267 (3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide)

3D SDF for HMDB0257267 (3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide)

3D-SDF for HMDB0257267 (3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide)

PDB for HMDB0257267 (3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide)

3D PDB for HMDB0257267 (3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide)

SMILES for HMDB0257267 (3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide)

INCHI for HMDB0257267 (3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide)

Structure for HMDB0257267 (3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide)

3D Structure for HMDB0257267 (3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra