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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:57:20 UTC

Update Date

2021-09-26 23:17:48 UTC

HMDB ID

HMDB0259951

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-

Description

Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-, also known as 5-(2-{[2-(O-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide or amsulosin, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review a small amount of articles have been published on Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy- 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

  Mrv1652309122100572D          

 28 29  0  0  0  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    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
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -2.9980    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  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
 14 15  1  0  0  0  0
 14 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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0259951
     RDKit          3D
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-
 56 57  0  0  0  0  0  0  0  0999 V2000
    7.2461   -0.3487   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -1.1058   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.3750   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344   -0.8421    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -2.0126    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244   -2.5041    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -1.7960    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.6134    2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -0.0867    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    1.0496    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    2.0277    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.4946    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    2.5371    0.6336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    1.9991    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    0.9774    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.5459   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    1.0103   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    1.8483   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    1.3684   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    0.0281   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635   -0.5322   -1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6823    0.3091   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.8288   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -2.5247   -0.4938 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5460   -2.7713    0.8507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -3.1932   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -3.2263   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.3295   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982   -0.6880   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802    0.7271   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126   -0.6081   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -1.1815   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736   -2.1113   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767   -2.5480    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422   -3.4278    2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.1921    3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -0.1084    2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.7783   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    2.6116    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.7134    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    1.1625   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.9731    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    2.8684    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    1.3900    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    0.0081    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    0.7937    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    0.8245   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    2.4574   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    2.9014   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8971    2.0317   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    0.7049   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7635    1.1569   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6184   -0.2715   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -1.9863    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975   -3.0873    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -0.9979   -0.5016 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 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
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 23 28  2  0
  9  4  1  0
 28 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 28 56  1  0
M  END

  Mrv1652309122100572D          

 28 29  0  0  0  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    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
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -2.9980    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  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
 14 15  1  0  0  0  0
 14 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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259951

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC=CC=C1OCCNC(C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)

> <INCHI_KEY>
DRHKJLXJIQTDTD-UHFFFAOYSA-N

> <FORMULA>
C20H28N2O5S

> <MOLECULAR_WEIGHT>
408.51

> <EXACT_MASS>
408.171893184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.47604318859703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.038114116278142

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.932656072654002

> <JCHEM_PKA_STRONGEST_BASIC>
9.284809828172845

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
108.86489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tamsulosin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259951
     RDKit          3D
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-
 56 57  0  0  0  0  0  0  0  0999 V2000
    7.2461   -0.3487   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -1.1058   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.3750   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344   -0.8421    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -2.0126    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244   -2.5041    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -1.7960    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.6134    2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -0.0867    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    1.0496    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    2.0277    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.4946    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    2.5371    0.6336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    1.9991    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    0.9774    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.5459   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    1.0103   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    1.8483   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    1.3684   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    0.0281   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635   -0.5322   -1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6823    0.3091   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.8288   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -2.5247   -0.4938 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5460   -2.7713    0.8507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -3.1932   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -3.2263   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.3295   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982   -0.6880   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802    0.7271   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126   -0.6081   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -1.1815   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736   -2.1113   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767   -2.5480    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422   -3.4278    2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.1921    3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -0.1084    2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.7783   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    2.6116    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.7134    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    1.1625   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.9731    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    2.8684    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    1.3900    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    0.0081    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    0.7937    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    0.8245   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    2.4574   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    2.9014   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8971    2.0317   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    0.7049   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7635    1.1569   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6184   -0.2715   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -1.9863    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975   -3.0873    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -0.9979   -0.5016 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 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
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 23 28  2  0
  9  4  1  0
 28 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 28 56  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      14.670  -6.930   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.440  -8.264   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      13.900  -5.596   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0259951
HETATM    1  C1  UNL     1       7.246  -0.349  -2.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.746  -1.106  -1.007  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.674  -0.375  -0.462  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.034  -0.842   0.662  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.446  -2.013   1.239  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.824  -2.504   2.363  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.775  -1.796   2.904  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.378  -0.613   2.302  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.965  -0.087   1.182  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.652   1.050   0.522  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.712   2.028   0.659  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.319   1.495   0.489  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.316   2.537   0.634  1.00  0.00           N  
HETATM   14  C11 UNL     1      -1.018   1.999   0.479  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.346   0.977   1.542  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.322   1.546  -0.909  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.712   1.010  -0.977  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.777   1.848  -1.276  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.069   1.368  -1.342  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.292   0.028  -1.103  1.00  0.00           C  
HETATM   21  O3  UNL     1      -6.563  -0.532  -1.150  1.00  0.00           O  
HETATM   22  C18 UNL     1      -7.682   0.309  -1.457  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.227  -0.829  -0.800  1.00  0.00           C  
HETATM   24  S1  UNL     1      -4.495  -2.525  -0.494  1.00  0.00           S  
HETATM   25  N2  UNL     1      -5.546  -2.771   0.851  1.00  0.00           N  
HETATM   26  O4  UNL     1      -3.191  -3.193  -0.166  1.00  0.00           O  
HETATM   27  O5  UNL     1      -5.042  -3.226  -1.722  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.943  -0.330  -0.739  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.598  -0.688  -3.091  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.080   0.727  -2.071  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.313  -0.608  -2.399  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.614  -1.181  -0.325  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.374  -2.111  -1.263  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.277  -2.548   0.787  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.142  -3.428   2.825  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.295  -2.192   3.787  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.561  -0.108   2.789  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.865   2.778  -0.177  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.779   2.612   1.611  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.123   0.713   1.211  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.245   1.162  -0.571  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.455   2.973   1.570  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.712   2.868   0.684  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.045   1.390   2.512  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.848   0.008   1.377  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.435   0.794   1.556  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.608   0.824  -1.315  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.300   2.457  -1.564  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.609   2.901  -1.465  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.897   2.032  -1.577  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.599   0.705  -2.497  1.00  0.00           H  
HETATM   52  H24 UNL     1      -7.764   1.157  -0.749  1.00  0.00           H  
HETATM   53  H25 UNL     1      -8.618  -0.271  -1.421  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.548  -1.986   1.519  1.00  0.00           H  
HETATM   55  H27 UNL     1      -6.497  -3.087   0.565  1.00  0.00           H  
HETATM   56  H28 UNL     1      -2.102  -0.998  -0.502  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   34
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10
CONECT   10   11
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42
CONECT   14   15   16   43
CONECT   15   44   45   46
CONECT   16   17   47   48
CONECT   17   18   18   28
CONECT   18   19   49
CONECT   19   20   20   50
CONECT   20   21   23
CONECT   21   22
CONECT   22   51   52   53
CONECT   23   24   28   28
CONECT   24   25   26   26   27
CONECT   24   27
CONECT   25   54   55
CONECT   28   56
END

HMDB0259951
     RDKit          3D
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-
 56 57  0  0  0  0  0  0  0  0999 V2000
    7.2461   -0.3487   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -1.1058   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.3750   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344   -0.8421    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -2.0126    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244   -2.5041    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -1.7960    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.6134    2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -0.0867    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    1.0496    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    2.0277    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.4946    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    2.5371    0.6336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    1.9991    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    0.9774    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.5459   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    1.0103   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    1.8483   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    1.3684   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    0.0281   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635   -0.5322   -1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6823    0.3091   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.8288   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -2.5247   -0.4938 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5460   -2.7713    0.8507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -3.1932   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -3.2263   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.3295   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982   -0.6880   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802    0.7271   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126   -0.6081   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -1.1815   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736   -2.1113   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767   -2.5480    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422   -3.4278    2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.1921    3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -0.1084    2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.7783   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    2.6116    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.7134    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    1.1625   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.9731    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    2.8684    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    1.3900    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    0.0081    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    0.7937    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    0.8245   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    2.4574   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    2.9014   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8971    2.0317   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    0.7049   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7635    1.1569   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6184   -0.2715   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -1.9863    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975   -3.0873    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -0.9979   -0.5016 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 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
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 23 28  2  0
  9  4  1  0
 28 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(2-{[2-(O-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide	ChEBI
5-(2-{[2-(O-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulphonamide	Generator
5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulphonamide	HMDB
5-(2-((2-Ethoxyphenoxy)ethyl)amino)propyl-2-methoxybenzenesulfonamide	HMDB
Amsulosin	HMDB

Chemical Formula

C₂₀H₂₈N₂O₅S

Average Molecular Weight

408.51

Monoisotopic Molecular Weight

408.171893184

IUPAC Name

5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzene-1-sulfonamide

Traditional Name

tamsulosin

CAS Registry Number

Not Available

SMILES

CCOC1=CC=CC=C1OCCNC(C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)

InChI Key

DRHKJLXJIQTDTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Benzenesulfonamide
Benzenesulfonyl group
Phenylpropane
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary aliphatic amine
Ether
Secondary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.05	ALOGPS
logP	2.04	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.88 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	108.86 m³·mol⁻¹	ChemAxon
Polarizability	43.48 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	199.194	32859911
AllCCS	[M+H-H2O]+	196.62	32859911
AllCCS	[M+Na]+	202.243	32859911
AllCCS	[M+NH4]+	201.564	32859911
AllCCS	[M-H]-	194.754	32859911
AllCCS	[M+Na-2H]-	195.552	32859911
AllCCS	[M+HCOO]-	196.571	32859911
DeepCCS	[M+H]+	194.314	30932474
DeepCCS	[M-H]-	191.956	30932474
DeepCCS	[M-2H]-	226.086	30932474
DeepCCS	[M+Na]+	201.692	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-	CCOC1=CC=CC=C1OCCNC(C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O	4937.0	Standard polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-	CCOC1=CC=CC=C1OCCNC(C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O	3409.7	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-	CCOC1=CC=CC=C1OCCNC(C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O	3330.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TMS,isomer #1	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C)=C1	3286.7	Semi standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TMS,isomer #1	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C)=C1	3249.9	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TMS,isomer #1	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C)=C1	4366.6	Standard polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TMS,isomer #2	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(N)(=O)=O)=C1)[Si](C)(C)C	3352.7	Semi standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TMS,isomer #2	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(N)(=O)=O)=C1)[Si](C)(C)C	3301.5	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TMS,isomer #2	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(N)(=O)=O)=C1)[Si](C)(C)C	5001.9	Standard polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C	3356.8	Semi standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C	3420.7	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C)=C1)[Si](C)(C)C	4239.8	Standard polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TMS,isomer #2	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3255.2	Semi standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TMS,isomer #2	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	3424.9	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TMS,isomer #2	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	4240.5	Standard polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,3TMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	3380.3	Semi standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,3TMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	3600.0	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,3TMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	4131.3	Standard polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TBDMS,isomer #1	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1	3500.5	Semi standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TBDMS,isomer #1	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1	3496.7	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TBDMS,isomer #1	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1	4322.7	Standard polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TBDMS,isomer #2	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(N)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3603.6	Semi standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TBDMS,isomer #2	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(N)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3506.4	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,1TBDMS,isomer #2	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(N)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	4983.3	Standard polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TBDMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3813.2	Semi standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TBDMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3899.5	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TBDMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4255.2	Standard polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TBDMS,isomer #2	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3679.7	Semi standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TBDMS,isomer #2	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3867.2	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,2TBDMS,isomer #2	CCOC1=CC=CC=C1OCCNC(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4219.3	Standard polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,3TBDMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4032.6	Semi standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,3TBDMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4253.6	Standard non polar	33892256
Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-,3TBDMS,isomer #1	CCOC1=CC=CC=C1OCCN(C(C)CC1=CC=C(OC)C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4158.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fc0-1696000000-feeed148e3d1a2085e88	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy- 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

108694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121829

PDB ID

Not Available

ChEBI ID

142546

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 Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy- (HMDB0259951)

MOL for HMDB0259951 (Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-)

3D MOL for HMDB0259951 (Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-)

3D SDF for HMDB0259951 (Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-)

3D-SDF for HMDB0259951 (Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-)

PDB for HMDB0259951 (Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-)

3D PDB for HMDB0259951 (Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-)

SMILES for HMDB0259951 (Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-)

INCHI for HMDB0259951 (Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-)

Structure for HMDB0259951 (Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-)

3D Structure for HMDB0259951 (Benzenesulfonamide, 5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxy-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra