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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:38:12 UTC

Update Date

2021-09-26 22:54:07 UTC

HMDB ID

HMDB0245575

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol

Description

(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol 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 very few articles have been published on (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-3-((2-(2-(4-methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol 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

HMDB0245575
     RDKit          3D
(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.7197    2.2772   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    1.4655   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.0054   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779   -0.8193   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.3163   -0.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -1.2149    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.8233    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -0.8068    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.1271   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -2.9168    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.8782    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.5866    0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    0.1228   -0.4521 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1323    1.4656   -0.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -0.6858   -1.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643    0.4057    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129   -0.4819    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5535   -0.1825    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529    1.0378    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    1.9376    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825    3.1741    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    1.6075    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    1.0326    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.6580    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    3.3195   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9816    2.7310    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.1007    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 17 18  1  0
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 20 21  1  0
 20 22  2  0
  5 23  1  0
 23 24  1  0
 24  2  1  0
 12  8  1  0
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 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
M  END


  Mrv1652309112100382D          

 24 26  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    1.4289   -0.0000    0.0000 N   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5222   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -0.1687    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  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
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245575

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCN(CCC2CCCN2S(=O)(=O)C2=CC=CC(O)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3

> <INCHI_KEY>
HWKROQUZSKPIKQ-UHFFFAOYSA-N

> <FORMULA>
C18H28N2O3S

> <MOLECULAR_WEIGHT>
352.49

> <EXACT_MASS>
352.182063944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86926709641424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl}sulfonyl)phenol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
1.516004273231797

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.20813061883649

> <JCHEM_PKA_STRONGEST_BASIC>
8.946101864936544

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
96.7765

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-ylsulfonyl}phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245575
     RDKit          3D
(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.7197    2.2772   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    1.4655   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.0054   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779   -0.8193   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.3163   -0.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -1.2149    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.8233    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -0.8068    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.1271   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -2.9168    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.8782    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7529    1.0378    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4976    1.6075    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6679    3.1804    3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.3556    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    1.1327    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    1.6867   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816    2.7310    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.1007    0.9256 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
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 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  5 23  1  0
 23 24  1  0
 24  2  1  0
 12  8  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.580  -4.755   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -6.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564  -6.220   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.088  -4.755   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0      -1.377  -4.279   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -0.901  -2.815   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.853  -5.744   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.841  -3.803   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.986  -4.834   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.451  -4.358   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.771  -2.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.626  -1.821   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.162  -2.297   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.946  -0.315   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0245575
HETATM    1  C1  UNL     1       5.720   2.277  -1.509  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.481   1.465  -1.198  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.708  -0.005  -1.412  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.978  -0.819  -0.400  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.647  -0.316  -0.113  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.070  -1.215   0.869  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.672  -0.823   1.270  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.289  -0.807   0.114  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.428  -2.127  -0.565  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.277  -2.917   0.374  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.118  -1.878   1.061  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.610  -0.587   0.656  1.00  0.00           N  
HETATM   13  S1  UNL     1      -2.691   0.123  -0.452  1.00  0.00           S  
HETATM   14  O1  UNL     1      -2.132   1.466  -0.902  1.00  0.00           O  
HETATM   15  O2  UNL     1      -2.861  -0.686  -1.712  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.264   0.406   0.205  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.313  -0.482   0.137  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.554  -0.182   0.694  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.753   1.038   1.338  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.712   1.938   1.414  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.883   3.174   2.056  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.498   1.607   0.851  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.648   1.033   0.353  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.041   1.658   0.237  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.424   3.319  -1.742  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.303   1.850  -2.345  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.324   2.332  -0.571  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.636   1.760  -1.869  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.519  -0.318  -2.456  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.812  -0.178  -1.252  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.826  -1.851  -0.832  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.514  -0.896   0.565  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.123  -2.263   0.546  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.714  -1.131   1.774  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.305  -1.584   1.987  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.633   0.141   1.774  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.061   0.021  -0.594  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.914  -1.955  -1.559  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.538  -2.611  -0.805  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.633  -3.476   1.075  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.873  -3.641  -0.213  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.033  -2.017   2.160  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.160  -2.052   0.771  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.171  -1.418  -0.354  1.00  0.00           H  
HETATM   45  H21 UNL     1      -7.393  -0.852   0.659  1.00  0.00           H  
HETATM   46  H22 UNL     1      -7.705   1.296   1.779  1.00  0.00           H  
HETATM   47  H23 UNL     1      -5.668   3.180   3.053  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.693   2.356   0.935  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.378   1.133   1.429  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.989   1.687  -0.287  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.982   2.731   0.507  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.703   1.101   0.926  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   24   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   23
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   12   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   17   17   22
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   46
CONECT   20   21   22   22
CONECT   21   47
CONECT   22   48
CONECT   23   24   49   50
CONECT   24   51   52
END

HMDB0245575
     RDKit          3D
(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.7197    2.2772   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    1.4655   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.0054   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779   -0.8193   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.3163   -0.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -1.2149    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.8233    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -0.8068    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.1271   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -2.9168    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.8782    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.5866    0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    0.1228   -0.4521 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1323    1.4656   -0.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -0.6858   -1.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643    0.4057    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129   -0.4819    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5535   -0.1825    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529    1.0378    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    1.9376    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825    3.1741    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    1.6075    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    1.0326    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.6580    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    3.3195   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    1.8497   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242    2.3318   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    1.7598   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -0.3178   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123   -0.1777   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -1.8514   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137   -0.8959    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -2.2629    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -1.1311    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.5842    1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.1414    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    0.0207   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.9554   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -2.6111   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -3.4765    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -3.6414   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -2.0168    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.0525    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -1.4183   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -0.8521    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7054    1.2958    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    3.1804    3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.3556    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    1.1327    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    1.6867   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816    2.7310    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.1007    0.9256 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  5 23  1  0
 23 24  1  0
 24  2  1  0
 12  8  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulphonyl)phenol	Generator

Chemical Formula

C₁₈H₂₈N₂O₃S

Average Molecular Weight

352.49

Monoisotopic Molecular Weight

352.182063944

IUPAC Name

3-({2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl}sulfonyl)phenol

Traditional Name

3-{2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-ylsulfonyl}phenol

CAS Registry Number

Not Available

SMILES

CC1CCN(CCC2CCCN2S(=O)(=O)C2=CC=CC(O)=C2)CC1

InChI Identifier

InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3

InChI Key

HWKROQUZSKPIKQ-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

Benzenesulfonamide
Benzenesulfonyl group
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Piperidine
Organosulfonic acid amide
Pyrrolidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.81	ALOGPS
logP	1.52	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	8.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.85 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.78 m³·mol⁻¹	ChemAxon
Polarizability	38.87 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]+	180.58	30932474
DeepCCS	[M-H]-	178.222	30932474
DeepCCS	[M-2H]-	211.596	30932474
DeepCCS	[M+Na]+	186.991	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.4	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.5	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	181.1	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol	CC1CCN(CCC2CCCN2S(=O)(=O)C2=CC=CC(O)=C2)CC1	4594.6	Standard polar	33892256
(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol	CC1CCN(CCC2CCCN2S(=O)(=O)C2=CC=CC(O)=C2)CC1	2987.0	Standard non polar	33892256
(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol	CC1CCN(CCC2CCCN2S(=O)(=O)C2=CC=CC(O)=C2)CC1	2965.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvm-6911000000-6ae91a003f8ceeb17df9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol 10V, Positive-QTOF	splash10-0udi-0009000000-681317d4648bc7f10349	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol 20V, Positive-QTOF	splash10-0udi-1509000000-03b164aae8de93b170c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol 40V, Positive-QTOF	splash10-000t-4902000000-476fc7863c8fa36d5f90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol 10V, Negative-QTOF	splash10-0udi-0009000000-29e8523dd8f07af146bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol 20V, Negative-QTOF	splash10-0udi-0009000000-84843bf73c36696559a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol 40V, Negative-QTOF	splash10-0002-7923000000-89ea604ea85373799b3d	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

3395450

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4184551

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 (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol (HMDB0245575)

MOL for HMDB0245575 ((R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol)

3D MOL for HMDB0245575 ((R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol)

3D SDF for HMDB0245575 ((R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol)

3D-SDF for HMDB0245575 ((R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol)

PDB for HMDB0245575 ((R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol)

3D PDB for HMDB0245575 ((R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol)

SMILES for HMDB0245575 ((R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol)

INCHI for HMDB0245575 ((R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol)

Structure for HMDB0245575 ((R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol)

3D Structure for HMDB0245575 ((R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra