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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:11:55 UTC

Update Date

2021-09-26 23:15:33 UTC

HMDB ID

HMDB0258563

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sufotidine

Description

N-[5-(methanesulfonylmethyl)-2-methyl-2,3-dihydro-1H-1,2,4-triazol-3-ylidene]-3-{3-[(piperidin-1-yl)methyl]phenoxy}propan-1-amine belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review very few articles have been published on N-[5-(methanesulfonylmethyl)-2-methyl-2,3-dihydro-1H-1,2,4-triazol-3-ylidene]-3-{3-[(piperidin-1-yl)methyl]phenoxy}propan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sufotidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sufotidine 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


  Mrv1652309112122122D          

 29 31  0  0  0  0            999 V2000
   -2.3310   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -4.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -6.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -4.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -5.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690   -4.9163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -4.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364   -5.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -4.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    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
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0258563
     RDKit          3D
Sufotidine
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.0220   -3.5051    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -2.4194    0.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202   -2.2315    0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -1.1132   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3159   -0.5337   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784    0.6122   -0.7344 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.3775    1.9133   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -0.1311    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375    1.1472   -1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.6103   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -1.4028    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -1.2269    0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -0.1078    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -0.0920   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    1.0793   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.1507   -0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.2310   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    1.3616    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.4403    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    1.3952    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    1.2679   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    1.2147   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -0.1099   -1.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -0.8704    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7261   -0.3847    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9815   -0.3989    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    0.3890   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -0.0719   -1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    1.1890   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591   -3.1104    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -4.2228    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -4.0269    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9376   -1.3571   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382   -0.0363   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469    2.4915    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    2.6590   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926    1.4525    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -1.9228    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    0.8064    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -0.2474    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -1.0201   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -0.0204   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    2.0082   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.9237   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    1.3994    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    1.5419    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    1.4637    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    1.9029   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    1.6501   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -1.0821    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.9035   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059    0.6082    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415   -1.1024    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7634    0.1106    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2805   -1.4372   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5890    0.2309   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7103    1.4559   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3520    0.6133   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013   -1.0979   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.0874   -1.8197 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  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 21 29  2  0
 11  2  1  0
 29 17  1  0
 28 23  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
M  END


  Mrv1652309112122122D          

 29 31  0  0  0  0            999 V2000
   -2.3310   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -4.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -6.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -4.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -5.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690   -4.9163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -4.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364   -5.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -4.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    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
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258563

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=C(CS(C)(=O)=O)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)

> <INCHI_KEY>
JEYKZWRXDALMNG-UHFFFAOYSA-N

> <FORMULA>
C20H31N5O3S

> <MOLECULAR_WEIGHT>
421.56

> <EXACT_MASS>
421.214761052

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67684566448966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(methanesulfonylmethyl)-1-methyl-N-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)-1H-1,2,4-triazol-5-amine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.7178561133333339

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.83901332716411

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.027131688697327

> <JCHEM_PKA_STRONGEST_BASIC>
8.743732099716246

> <JCHEM_POLAR_SURFACE_AREA>
89.35

> <JCHEM_REFRACTIVITY>
128.2542

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(methanesulfonylmethyl)-2-methyl-N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}-1,2,4-triazol-3-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258563
     RDKit          3D
Sufotidine
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.0220   -3.5051    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -2.4194    0.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202   -2.2315    0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -1.1132   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3159   -0.5337   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784    0.6122   -0.7344 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.3775    1.9133   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -0.1311    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375    1.1472   -1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.6103   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -1.4028    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -1.2269    0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -0.1078    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -0.0920   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    1.0793   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.1507   -0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.2310   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    1.3616    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.4403    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    1.3952    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    1.2679   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    1.2147   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -0.1099   -1.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -0.8704    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7261   -0.3847    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9815   -0.3989    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    0.3890   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -0.0719   -1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    1.1890   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591   -3.1104    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -4.2228    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -4.0269    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9376   -1.3571   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382   -0.0363   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469    2.4915    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    2.6590   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926    1.4525    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -1.9228    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    0.8064    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -0.2474    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -1.0201   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -0.0204   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    2.0082   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.9237   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    1.3994    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    1.5419    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    1.4637    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    1.9029   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    1.6501   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -1.0821    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.9035   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059    0.6082    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415   -1.1024    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7634    0.1106    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2805   -1.4372   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5890    0.2309   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7103    1.4559   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3520    0.6133   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013   -1.0979   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.0874   -1.8197 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  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 21 29  2  0
 11  2  1  0
 29 17  1  0
 28 23  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  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      -4.351  -8.218   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.496  -9.248   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -6.742 -11.406   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -7.772 -10.262   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.002  -8.928   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -9.304 -10.423   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0     -10.209  -9.177   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0     -11.114  -7.931   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -11.455 -10.082   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.963  -8.272   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.002 -10.780   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0258563
HETATM    1  C1  UNL     1       5.022  -3.505   1.686  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.311  -2.419   0.767  1.00  0.00           N  
HETATM    3  N2  UNL     1       6.420  -2.231   0.066  1.00  0.00           N  
HETATM    4  C2  UNL     1       6.316  -1.113  -0.677  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.316  -0.534  -1.600  1.00  0.00           C  
HETATM    6  S1  UNL     1       8.378   0.612  -0.734  1.00  0.00           S  
HETATM    7  C4  UNL     1       7.378   1.913  -0.062  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.992  -0.131   0.434  1.00  0.00           O  
HETATM    9  O2  UNL     1       9.437   1.147  -1.634  1.00  0.00           O  
HETATM   10  N3  UNL     1       5.098  -0.610  -0.413  1.00  0.00           N  
HETATM   11  C5  UNL     1       4.496  -1.403   0.459  1.00  0.00           C  
HETATM   12  N4  UNL     1       3.195  -1.227   1.000  1.00  0.00           N  
HETATM   13  C6  UNL     1       2.348  -0.108   0.634  1.00  0.00           C  
HETATM   14  C7  UNL     1       2.056  -0.092  -0.845  1.00  0.00           C  
HETATM   15  C8  UNL     1       1.172   1.079  -1.261  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.004   1.151  -0.715  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.106   1.231  -0.054  1.00  0.00           C  
HETATM   18  C10 UNL     1      -1.112   1.362   1.344  1.00  0.00           C  
HETATM   19  C11 UNL     1      -2.322   1.440   1.974  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.512   1.395   1.281  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.557   1.268  -0.090  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.837   1.215  -0.849  1.00  0.00           C  
HETATM   23  N5  UNL     1      -5.315  -0.110  -1.047  1.00  0.00           N  
HETATM   24  C15 UNL     1      -5.595  -0.870   0.122  1.00  0.00           C  
HETATM   25  C16 UNL     1      -6.726  -0.385   0.967  1.00  0.00           C  
HETATM   26  C17 UNL     1      -7.981  -0.399   0.104  1.00  0.00           C  
HETATM   27  C18 UNL     1      -7.719   0.389  -1.160  1.00  0.00           C  
HETATM   28  C19 UNL     1      -6.495  -0.072  -1.882  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.349   1.189  -0.725  1.00  0.00           C  
HETATM   30  H1  UNL     1       4.559  -3.110   2.626  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.299  -4.223   1.258  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.946  -4.027   1.995  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.938  -1.357  -1.978  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.838  -0.036  -2.473  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.947   2.492   0.698  1.00  0.00           H  
HETATM   36  H7  UNL     1       7.082   2.659  -0.845  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.493   1.452   0.416  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.820  -1.923   1.690  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.865   0.806   0.975  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.376  -0.247   1.148  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.536  -1.020  -1.122  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.015  -0.020  -1.393  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.826   2.008  -1.243  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.074   0.924  -2.395  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.166   1.399   1.879  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.322   1.542   3.068  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.415   1.464   1.856  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.609   1.903  -0.399  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.651   1.650  -1.868  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.668  -1.082   0.735  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.889  -1.903  -0.238  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.606   0.608   1.391  1.00  0.00           H  
HETATM   53  H24 UNL     1      -6.841  -1.102   1.808  1.00  0.00           H  
HETATM   54  H25 UNL     1      -8.763   0.111   0.686  1.00  0.00           H  
HETATM   55  H26 UNL     1      -8.281  -1.437  -0.085  1.00  0.00           H  
HETATM   56  H27 UNL     1      -8.589   0.231  -1.826  1.00  0.00           H  
HETATM   57  H28 UNL     1      -7.710   1.456  -0.878  1.00  0.00           H  
HETATM   58  H29 UNL     1      -6.352   0.613  -2.752  1.00  0.00           H  
HETATM   59  H30 UNL     1      -6.701  -1.098  -2.275  1.00  0.00           H  
HETATM   60  H31 UNL     1      -2.356   1.087  -1.820  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   11
CONECT    3    4    4
CONECT    4    5   10
CONECT    5    6   33   34
CONECT    6    7    8    8    9
CONECT    6    9
CONECT    7   35   36   37
CONECT   10   11   11
CONECT   11   12
CONECT   12   13   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17
CONECT   17   18   18   29
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   21   47
CONECT   21   22   29   29
CONECT   22   23   48   49
CONECT   23   24   28
CONECT   24   25   50   51
CONECT   25   26   52   53
CONECT   26   27   54   55
CONECT   27   28   56   57
CONECT   28   58   59
CONECT   29   60
END

HMDB0258563
     RDKit          3D
Sufotidine
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.0220   -3.5051    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -2.4194    0.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202   -2.2315    0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -1.1132   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3159   -0.5337   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784    0.6122   -0.7344 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.3775    1.9133   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -0.1311    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375    1.1472   -1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.6103   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -1.4028    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -1.2269    0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -0.1078    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -0.0920   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    1.0793   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.1507   -0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.2310   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    1.3616    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.4403    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    1.3952    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    1.2679   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    1.2147   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -0.1099   -1.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -0.8704    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7261   -0.3847    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9815   -0.3989    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    0.3890   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -0.0719   -1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    1.1890   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591   -3.1104    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -4.2228    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -4.0269    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9376   -1.3571   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382   -0.0363   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469    2.4915    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    2.6590   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926    1.4525    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -1.9228    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    0.8064    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -0.2474    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -1.0201   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -0.0204   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    2.0082   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.9237   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    1.3994    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    1.5419    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    1.4637    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    1.9029   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    1.6501   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -1.0821    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.9035   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059    0.6082    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415   -1.1024    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7634    0.1106    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2805   -1.4372   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5890    0.2309   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7103    1.4559   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3520    0.6133   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013   -1.0979   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.0874   -1.8197 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
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  1 30  1  0
  1 31  1  0
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  5 33  1  0
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 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[5-(Methanesulphonylmethyl)-2-methyl-2,3-dihydro-1H-1,2,4-triazol-3-ylidene]-3-{3-[(piperidin-1-yl)methyl]phenoxy}propan-1-amine	Generator

Chemical Formula

C₂₀H₃₁N₅O₃S

Average Molecular Weight

421.56

Monoisotopic Molecular Weight

421.214761052

IUPAC Name

3-(methanesulfonylmethyl)-1-methyl-N-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)-1H-1,2,4-triazol-5-amine

Traditional Name

5-(methanesulfonylmethyl)-2-methyl-N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}-1,2,4-triazol-3-amine

CAS Registry Number

Not Available

SMILES

CN1N=C(CS(C)(=O)=O)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1

InChI Identifier

InChI=1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)

InChI Key

JEYKZWRXDALMNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Phenoxy compound
Benzylamine
Phenol ether
Phenylmethylamine
Alkyl aryl ether
Secondary aliphatic/aromatic amine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Sulfone
Sulfonyl
1,2,4-triazole
Tertiary amine
Tertiary aliphatic amine
Secondary amine
Azacycle
Ether
Amine
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
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	3.05	ALOGPS
logP	1.72	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	16.03	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	128.25 m³·mol⁻¹	ChemAxon
Polarizability	46.68 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]+	199.522	30932474
DeepCCS	[M-H]-	197.164	30932474
DeepCCS	[M-2H]-	230.908	30932474
DeepCCS	[M+Na]+	206.135	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.9	32859911
AllCCS	[M+NH4]+	202.1	32859911
AllCCS	[M+Na]+	202.7	32859911
AllCCS	[M-H]-	191.7	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	194.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sufotidine	CN1N=C(CS(C)(=O)=O)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1	4843.0	Standard polar	33892256
Sufotidine	CN1N=C(CS(C)(=O)=O)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1	3506.9	Standard non polar	33892256
Sufotidine	CN1N=C(CS(C)(=O)=O)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1	3707.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sufotidine,1TMS,isomer #1	CN1N=C(CS(C)(=O)=O)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C	3478.1	Semi standard non polar	33892256
Sufotidine,1TMS,isomer #1	CN1N=C(CS(C)(=O)=O)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C	3401.0	Standard non polar	33892256
Sufotidine,1TMS,isomer #1	CN1N=C(CS(C)(=O)=O)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C	4643.5	Standard polar	33892256
Sufotidine,1TBDMS,isomer #1	CN1N=C(CS(C)(=O)=O)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C(C)(C)C	3642.0	Semi standard non polar	33892256
Sufotidine,1TBDMS,isomer #1	CN1N=C(CS(C)(=O)=O)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C(C)(C)C	3623.7	Standard non polar	33892256
Sufotidine,1TBDMS,isomer #1	CN1N=C(CS(C)(=O)=O)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C(C)(C)C	4683.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sufotidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4934000000-3df9f76e1f7eedd44964	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sufotidine 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

64802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Sufotidine (HMDB0258563)

MOL for HMDB0258563 (Sufotidine)

3D MOL for HMDB0258563 (Sufotidine)

3D SDF for HMDB0258563 (Sufotidine)

3D-SDF for HMDB0258563 (Sufotidine)

PDB for HMDB0258563 (Sufotidine)

3D PDB for HMDB0258563 (Sufotidine)

SMILES for HMDB0258563 (Sufotidine)

INCHI for HMDB0258563 (Sufotidine)

Structure for HMDB0258563 (Sufotidine)

3D Structure for HMDB0258563 (Sufotidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra