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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:25:20 UTC

Update Date

2021-09-26 23:01:52 UTC

HMDB ID

HMDB0250418

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1

Description

[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 belongs to the class of organic compounds known as thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazine is a 6-membered ring consisting of four carbon, one nitrogen and one sulfur atoms. Based on a literature review very few articles have been published on [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1. This compound has been identified in human blood as reported by (PMID: 31557052 ). [2,3-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide 1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 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

HMDB0250418
     RDKit          3D
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1
 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.9948   -1.8675    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.2125    0.9915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.7705   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.0102   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.3643    0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -0.5762   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033    0.5742   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    1.8071   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    1.7987    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.9920    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -0.1661   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.1211   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    0.9045   -1.8433 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.8097   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    1.3866   -1.0416 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6212    0.6037   -2.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321    1.0900    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    2.8889   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    0.1751    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.1793    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.0151    1.5543 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6769   -0.2287    2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -2.3823    1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -2.5865    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.1560    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.5015    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -2.0865   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.5564   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -1.4752   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -0.8087    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    0.4535   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    0.4494   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    2.8292    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    1.2658    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.4917   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    1.1027    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.1651   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963   -0.2115   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771    0.2770   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -0.0311    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21  2  1  0
 10  5  1  0
 20 12  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
M  END

  Mrv1652309112109252D          

 23 25  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    3.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250418

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(CN2CCOCC2)=CC2=C(C=C(S2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O5S3/c1-14-9(8-15-2-4-20-5-3-15)6-10-11(23(14,18)19)7-12(21-10)22(13,16)17/h6-7H,2-5,8H2,1H3,(H2,13,16,17)

> <INCHI_KEY>
ROAMQROZNBSUQS-UHFFFAOYSA-N

> <FORMULA>
C12H17N3O5S3

> <MOLECULAR_WEIGHT>
379.46

> <EXACT_MASS>
379.033034181

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33676665612238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-[(morpholin-4-yl)methyl]-1,1-dioxo-2H-1lambda6-thieno[2,3-e][1,2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.36638679133333246

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.62623863680764

> <JCHEM_PKA_STRONGEST_BASIC>
4.4282769709531715

> <JCHEM_POLAR_SURFACE_AREA>
110.01

> <JCHEM_REFRACTIVITY>
87.78379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(morpholin-4-ylmethyl)-1,1-dioxo-1lambda6-thieno[2,3-e][1,2]thiazine-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250418
     RDKit          3D
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1
 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.9948   -1.8675    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.2125    0.9915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.7705   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.0102   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.3643    0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -0.5762   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033    0.5742   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    1.8071   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    1.7987    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.9920    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -0.1661   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.1211   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    0.9045   -1.8433 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.8097   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    1.3866   -1.0416 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6212    0.6037   -2.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321    1.0900    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    2.8889   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    0.1751    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.1793    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.0151    1.5543 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6769   -0.2287    2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -2.3823    1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -2.5865    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.1560    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.5015    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -2.0865   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.5564   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -1.4752   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -0.8087    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    0.4535   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    0.4494   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    2.8292    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    1.2658    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.4917   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    1.1027    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.1651   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963   -0.2115   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771    0.2770   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -0.0311    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21  2  1  0
 10  5  1  0
 20 12  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  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       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       4.924   4.383   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       4.201   5.743   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.647   5.743   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       2.126   1.597   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0      -0.320   2.843   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -1.860   2.843   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.320   1.303   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.320   4.383   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.591  -0.237   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.925  -1.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.925  -2.547   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.591  -3.317   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.258  -2.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    5                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    3   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0250418
HETATM    1  C1  UNL     1      -0.995  -1.868   1.832  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.002  -1.213   0.991  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.441  -0.771  -0.273  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.866  -1.010  -0.623  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.768  -0.364   0.309  1.00  0.00           N  
HETATM    6  C4  UNL     1      -4.138  -0.576  -0.007  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.803   0.574  -0.708  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.446   1.807  -0.233  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.647   1.799   0.882  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.408   0.992   0.565  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.364  -0.166  -1.115  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.780   0.121  -0.862  1.00  0.00           C  
HETATM   13  S1  UNL     1       2.986   0.905  -1.843  1.00  0.00           S  
HETATM   14  C10 UNL     1       4.311   0.810  -0.791  1.00  0.00           C  
HETATM   15  S2  UNL     1       5.943   1.387  -1.042  1.00  0.00           S  
HETATM   16  N3  UNL     1       6.621   0.604  -2.417  1.00  0.00           N  
HETATM   17  O2  UNL     1       6.732   1.090   0.199  1.00  0.00           O  
HETATM   18  O3  UNL     1       5.942   2.889  -1.261  1.00  0.00           O  
HETATM   19  C11 UNL     1       3.786   0.175   0.291  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.482  -0.179   0.254  1.00  0.00           C  
HETATM   21  S3  UNL     1       1.598  -1.015   1.554  1.00  0.00           S  
HETATM   22  O4  UNL     1       1.677  -0.229   2.826  1.00  0.00           O  
HETATM   23  O5  UNL     1       2.208  -2.382   1.726  1.00  0.00           O  
HETATM   24  H1  UNL     1      -1.619  -2.586   1.235  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.596  -1.156   2.412  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.450  -2.501   2.564  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.114  -2.086  -0.720  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.047  -0.556  -1.617  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.216  -1.475  -0.658  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.676  -0.809   0.950  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.898   0.454  -0.567  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.620   0.449  -1.800  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.388   2.829   1.142  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.161   1.266   1.718  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.925   1.492  -0.318  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.707   1.103   1.421  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.022   0.165  -2.099  1.00  0.00           H  
HETATM   38  H15 UNL     1       7.196  -0.212  -2.110  1.00  0.00           H  
HETATM   39  H16 UNL     1       5.877   0.277  -3.068  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.451  -0.031   1.173  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   21
CONECT    3    4   11   11
CONECT    4    5   27   28
CONECT    5    6   10
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9
CONECT    9   10   33   34
CONECT   10   35   36
CONECT   11   12   37
CONECT   12   13   20   20
CONECT   13   14
CONECT   14   15   19   19
CONECT   15   16   17   17   18
CONECT   15   18
CONECT   16   38   39
CONECT   19   20   40
CONECT   20   21
CONECT   21   22   22   23   23
END

HMDB0250418
     RDKit          3D
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1
 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.9948   -1.8675    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.2125    0.9915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.7705   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.0102   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.3643    0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -0.5762   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033    0.5742   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    1.8071   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    1.7987    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.9920    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -0.1661   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.1211   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    0.9045   -1.8433 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.8097   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    1.3866   -1.0416 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6212    0.6037   -2.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321    1.0900    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    2.8889   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    0.1751    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.1793    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.0151    1.5543 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6769   -0.2287    2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -2.3823    1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -2.5865    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.1560    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.5015    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -2.0865   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.5564   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -1.4752   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -0.8087    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    0.4535   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    0.4494   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    2.8292    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    1.2658    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.4917   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    1.1027    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.1651   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963   -0.2115   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771    0.2770   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -0.0311    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21  2  1  0
 10  5  1  0
 20 12  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[2,3-e]-1,2-Thiazine-6-sulphonamide 1,1-dioxide 1	Generator

Chemical Formula

C₁₂H₁₇N₃O₅S₃

Average Molecular Weight

379.46

Monoisotopic Molecular Weight

379.033034181

IUPAC Name

2-methyl-3-[(morpholin-4-yl)methyl]-1,1-dioxo-2H-1lambda6-thieno[2,3-e][1,2]thiazine-6-sulfonamide

Traditional Name

2-methyl-3-(morpholin-4-ylmethyl)-1,1-dioxo-1lambda6-thieno[2,3-e][1,2]thiazine-6-sulfonamide

CAS Registry Number

Not Available

SMILES

CN1C(CN2CCOCC2)=CC2=C(C=C(S2)S(N)(=O)=O)S1(=O)=O

InChI Identifier

InChI=1S/C12H17N3O5S3/c1-14-9(8-15-2-4-20-5-3-15)6-10-11(23(14,18)19)7-12(21-10)22(13,16)17/h6-7H,2-5,8H2,1H3,(H2,13,16,17)

InChI Key

ROAMQROZNBSUQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazine is a 6-membered ring consisting of four carbon, one nitrogen and one sulfur atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienothiazines

Sub Class

Not Available

Direct Parent

Thienothiazines

Alternative Parents

Substituents

Thienothiazine
2,3,5-trisubstituted thiophene
Ortho-thiazine
Morpholine
Oxazinane
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Thiophene
Aminosulfonyl compound
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen 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	0.03	ALOGPS
logP	-0.37	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	4.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	87.78 m³·mol⁻¹	ChemAxon
Polarizability	36.34 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]+	179.651	30932474
DeepCCS	[M-H]-	177.011	30932474
DeepCCS	[M-2H]-	210.946	30932474
DeepCCS	[M+Na]+	187.398	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1	CN1C(CN2CCOCC2)=CC2=C(C=C(S2)S(N)(=O)=O)S1(=O)=O	4690.0	Standard polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1	CN1C(CN2CCOCC2)=CC2=C(C=C(S2)S(N)(=O)=O)S1(=O)=O	3407.9	Standard non polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1	CN1C(CN2CCOCC2)=CC2=C(C=C(S2)S(N)(=O)=O)S1(=O)=O	3434.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,1TMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N[Si](C)(C)C)S2)S1(=O)=O	3209.1	Semi standard non polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,1TMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N[Si](C)(C)C)S2)S1(=O)=O	3215.6	Standard non polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,1TMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N[Si](C)(C)C)S2)S1(=O)=O	4813.6	Standard polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,2TMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)S1(=O)=O	3169.9	Semi standard non polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,2TMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)S1(=O)=O	3410.7	Standard non polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,2TMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)S1(=O)=O	4727.6	Standard polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,1TBDMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S2)S1(=O)=O	3418.1	Semi standard non polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,1TBDMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S2)S1(=O)=O	3487.1	Standard non polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,1TBDMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S2)S1(=O)=O	4876.4	Standard polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,2TBDMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)S1(=O)=O	3605.7	Semi standard non polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,2TBDMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)S1(=O)=O	3915.2	Standard non polar	33892256
[2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1,2TBDMS,isomer #1	CN1C(CN2CCOCC2)=CC2=C(C=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)S1(=O)=O	4776.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-4494000000-0ee590e5b76f99185a31	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 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 - [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 10V, Positive-QTOF	splash10-001i-0009000000-e7b4f6a69aa351ad8754	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 20V, Positive-QTOF	splash10-001i-0019000000-c45015d6864e4e0cfde1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 40V, Positive-QTOF	splash10-0kml-9347000000-0972b0e0a5e650cd5464	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 10V, Negative-QTOF	splash10-004i-0009000000-2a255b1720396c489221	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 20V, Negative-QTOF	splash10-004i-1049000000-165dd08229c11480cce7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 40V, Negative-QTOF	splash10-004i-9022000000-56c231df4a60029c4420	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

14143297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19434103

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 [2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1 (HMDB0250418)

MOL for HMDB0250418 ([2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1)

3D MOL for HMDB0250418 ([2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1)

3D SDF for HMDB0250418 ([2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1)

3D-SDF for HMDB0250418 ([2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1)

PDB for HMDB0250418 ([2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1)

3D PDB for HMDB0250418 ([2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1)

SMILES for HMDB0250418 ([2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1)

INCHI for HMDB0250418 ([2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1)

Structure for HMDB0250418 ([2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1)

3D Structure for HMDB0250418 ([2,3-e]-1,2-Thiazine-6-sulfonamide 1,1-Dioxide 1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra