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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:16:09 UTC

Update Date

2021-09-26 23:13:38 UTC

HMDB ID

HMDB0257336

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide

Description

N-[5-(5-{2,4-dihydroxy-1,3,8-triazaspiro[4.5]deca-1,3-dien-8-yl}pentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzene-1-sulfonamide belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on N-[5-(5-{2,4-dihydroxy-1,3,8-triazaspiro[4.5]deca-1,3-dien-8-yl}pentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzene-1-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(5-(5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112120162D          

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  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0257336
     RDKit          3D
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyp...
 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112120162D          

 42 45  0  0  0  0            999 V2000
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    0.1009   -4.9336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -5.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -5.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -4.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -4.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.3612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -1.6632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   -2.4882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -6.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -6.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257336

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)

> <INCHI_KEY>
HZZZZODVDSHQRG-UHFFFAOYSA-N

> <FORMULA>
C27H31F3N4O7S

> <MOLECULAR_WEIGHT>
612.62

> <EXACT_MASS>
612.186555017

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.89208391055772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[5-(5-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}pentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
0.8603746417067663

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.492661249130068

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.094854504786863

> <JCHEM_PKA_STRONGEST_BASIC>
8.31112204792378

> <JCHEM_POLAR_SURFACE_AREA>
143.14

> <JCHEM_REFRACTIVITY>
146.22639999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-(5-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}pentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257336
     RDKit          3D
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyp...
 73 76  0  0  0  0  0  0  0  0999 V2000
    5.1617    2.7434    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4849    1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.0367    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    1.8257    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    1.3127   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    2.1015   -1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    3.3998   -1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1401   -0.4859   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5485   -0.0232   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7391   -1.5247   -0.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8005   -2.4952    0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.7552    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.2570    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.9838    2.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -2.2384    1.4534 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0747   -3.2366    0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   -2.8433    2.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148   -1.4657    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -0.9012    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655   -0.2839   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336   -0.2147   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8207    0.4642   -2.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    1.8106   -1.9922 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.0680   -2.0258 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    0.3466   -3.6159 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738   -0.7833   -1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -1.4046   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    3.5717    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    2.7469    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    2.8502    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    2.8311   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    3.7458   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    4.0860   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    3.2812   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -2.2536   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -2.4909   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -1.5568    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -3.0420    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -1.6966    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.8828   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    0.7515    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.3249   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    1.4806    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170   -0.2220    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6667   -0.8912    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    0.8184    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    1.7059   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393    0.1944   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775    0.9873   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.7006   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0171    1.1146    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0236   -2.3009   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -1.7447    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -0.7804    3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -0.9427    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9624    0.1548    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -0.7258   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -1.8515   -1.4001 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
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
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 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
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  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 36 41  1  0
 41 42  2  0
 28  3  1  0
 42 33  1  0
 20 15  1  0
 25 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 27 68  1  0
 29 69  1  0
 34 70  1  0
 35 71  1  0
 41 72  1  0
 42 73  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       6.857 -13.059   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.857 -11.519   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.523 -10.749   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.189 -11.519   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.856 -10.749   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.856  -9.209   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.189  -8.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.523  -9.209   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.857  -8.439   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.857  -6.899   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.190  -9.209   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.524  -8.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.858  -9.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.191  -8.439   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      13.525  -9.209   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.859  -8.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.193  -9.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.193 -10.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.859 -11.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.525 -10.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.599 -10.123   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.920  -8.617   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      18.630 -11.267   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.860 -12.601   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.486 -14.008   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      16.353 -12.281   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       1.522  -8.439   0.000  0.00  0.00           N+0
HETATM   28  S   UNK     0       0.188  -9.209   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0       0.958 -10.543   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.145  -9.979   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.582  -7.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.122  -7.876   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.892  -6.542   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.122  -5.208   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.582  -5.208   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.188  -6.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.892  -3.875   0.000  0.00  0.00           C+0
HETATM   38  F   UNK     0      -3.662  -2.541   0.000  0.00  0.00           F+0
HETATM   39  F   UNK     0      -1.558  -3.105   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0      -4.225  -4.645   0.000  0.00  0.00           F+0
HETATM   41  O   UNK     0       1.522 -11.519   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.522 -13.059   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21   26                                             
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27    6   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41    5   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0257336
HETATM    1  C1  UNL     1       5.162   2.743   1.220  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.584   1.485   1.421  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.410   1.037   0.854  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.676   1.826   0.006  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.497   1.313  -0.537  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.747   2.102  -1.380  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.243   3.400  -1.693  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.075   0.041  -0.235  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.140  -0.486  -0.885  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.670   0.301  -1.713  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.672  -1.812  -0.591  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.620  -1.922   0.511  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.978  -1.345   0.487  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.109   0.105   0.318  1.00  0.00           C  
HETATM   15  N1  UNL     1      -4.493   0.577   0.394  1.00  0.00           N  
HETATM   16  C12 UNL     1      -5.119   0.491   1.637  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.525   0.046   1.726  1.00  0.00           C  
HETATM   18  C14 UNL     1      -7.280  -0.091   0.442  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.676   0.627  -0.717  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.220   0.330  -0.792  1.00  0.00           C  
HETATM   21  N2  UNL     1      -8.655   0.391   0.573  1.00  0.00           N  
HETATM   22  C17 UNL     1      -9.439  -0.329  -0.362  1.00  0.00           C  
HETATM   23  O4  UNL     1     -10.548  -0.023  -0.879  1.00  0.00           O  
HETATM   24  N3  UNL     1      -8.739  -1.525  -0.648  1.00  0.00           N  
HETATM   25  C18 UNL     1      -7.540  -1.534   0.107  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.800  -2.495   0.460  1.00  0.00           O  
HETATM   27  C19 UNL     1       1.820  -0.755   0.625  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.993  -0.257   1.172  1.00  0.00           C  
HETATM   29  N4  UNL     1       3.810  -0.984   2.070  1.00  0.00           N  
HETATM   30  S1  UNL     1       4.867  -2.238   1.453  1.00  0.00           S  
HETATM   31  O6  UNL     1       4.075  -3.237   0.692  1.00  0.00           O  
HETATM   32  O7  UNL     1       5.637  -2.843   2.566  1.00  0.00           O  
HETATM   33  C21 UNL     1       6.015  -1.466   0.341  1.00  0.00           C  
HETATM   34  C22 UNL     1       7.168  -0.901   0.809  1.00  0.00           C  
HETATM   35  C23 UNL     1       8.066  -0.284  -0.047  1.00  0.00           C  
HETATM   36  C24 UNL     1       7.834  -0.215  -1.404  1.00  0.00           C  
HETATM   37  C25 UNL     1       8.821   0.464  -2.288  1.00  0.00           C  
HETATM   38  F1  UNL     1       8.903   1.811  -1.992  1.00  0.00           F  
HETATM   39  F2  UNL     1      10.071  -0.068  -2.026  1.00  0.00           F  
HETATM   40  F3  UNL     1       8.474   0.347  -3.616  1.00  0.00           F  
HETATM   41  C26 UNL     1       6.674  -0.783  -1.889  1.00  0.00           C  
HETATM   42  C27 UNL     1       5.774  -1.405  -1.012  1.00  0.00           C  
HETATM   43  H1  UNL     1       4.441   3.572   1.264  1.00  0.00           H  
HETATM   44  H2  UNL     1       5.594   2.747   0.199  1.00  0.00           H  
HETATM   45  H3  UNL     1       6.022   2.850   1.932  1.00  0.00           H  
HETATM   46  H4  UNL     1       2.977   2.831  -0.250  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.636   3.746  -2.546  1.00  0.00           H  
HETATM   48  H6  UNL     1       1.205   4.086  -0.836  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.297   3.281  -2.082  1.00  0.00           H  
HETATM   50  H8  UNL     1      -1.087  -2.254  -1.561  1.00  0.00           H  
HETATM   51  H9  UNL     1       0.220  -2.491  -0.380  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.103  -1.557   1.493  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.728  -3.042   0.798  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.477  -1.697   1.442  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.567  -1.883  -0.329  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.485   0.752   0.913  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.878   0.325  -0.778  1.00  0.00           H  
HETATM   58  H16 UNL     1      -4.977   1.481   2.171  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.517  -0.222   2.279  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.667  -0.891   2.330  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.096   0.818   2.329  1.00  0.00           H  
HETATM   62  H20 UNL     1      -6.911   1.706  -0.737  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.139   0.194  -1.656  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.778   0.987  -1.597  1.00  0.00           H  
HETATM   65  H23 UNL     1      -5.099  -0.701  -1.198  1.00  0.00           H  
HETATM   66  H24 UNL     1      -9.017   1.115   1.212  1.00  0.00           H  
HETATM   67  H25 UNL     1      -9.024  -2.301  -1.300  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.511  -1.745   0.883  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.785  -0.780   3.090  1.00  0.00           H  
HETATM   70  H28 UNL     1       7.370  -0.943   1.893  1.00  0.00           H  
HETATM   71  H29 UNL     1       8.962   0.155   0.340  1.00  0.00           H  
HETATM   72  H30 UNL     1       6.491  -0.726  -2.948  1.00  0.00           H  
HETATM   73  H31 UNL     1       4.871  -1.851  -1.400  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   46
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   47   48   49
CONECT    8    9   27
CONECT    9   10   10   11
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   20
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   21   25
CONECT   19   20   62   63
CONECT   20   64   65
CONECT   21   22   66
CONECT   22   23   23   24
CONECT   24   25   67
CONECT   25   26   26
CONECT   27   28   28   68
CONECT   28   29
CONECT   29   30   69
CONECT   30   31   31   32   32
CONECT   30   33
CONECT   33   34   34   42
CONECT   34   35   70
CONECT   35   36   36   71
CONECT   36   37   41
CONECT   37   38   39   40
CONECT   41   42   42   72
CONECT   42   73
END

HMDB0257336
     RDKit          3D
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyp...
 73 76  0  0  0  0  0  0  0  0999 V2000
    5.1617    2.7434    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4849    1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.0367    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    1.8257    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    1.3127   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    2.1015   -1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    3.3998   -1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.0410   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -0.4859   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    0.3013   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -1.8123   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -1.9224    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.3448    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.1048    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929    0.5767    0.3940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    0.4907    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254    0.0461    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2801   -0.0910    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763    0.6272   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2204    0.3298   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6548    0.3907    0.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4394   -0.3288   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5485   -0.0232   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7391   -1.5247   -0.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5400   -1.5336    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8005   -2.4952    0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.7552    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.2570    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.9838    2.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -2.2384    1.4534 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0747   -3.2366    0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   -2.8433    2.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148   -1.4657    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -0.9012    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655   -0.2839   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336   -0.2147   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8207    0.4642   -2.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    1.8106   -1.9922 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.0680   -2.0258 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    0.3466   -3.6159 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738   -0.7833   -1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -1.4046   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    3.5717    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    2.7469    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    2.8502    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    2.8311   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    3.7458   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    4.0860   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    3.2812   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -2.2536   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -2.4909   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -1.5568    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -3.0420    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -1.6966    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.8828   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    0.7515    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.3249   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    1.4806    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170   -0.2220    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6667   -0.8912    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    0.8184    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    1.7059   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393    0.1944   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775    0.9873   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -0.7006   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0171    1.1146    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0236   -2.3009   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -1.7447    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -0.7804    3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -0.9427    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9624    0.1548    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -0.7258   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -1.8515   -1.4001 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
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  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  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 36 41  1  0
 41 42  2  0
 28  3  1  0
 42 33  1  0
 20 15  1  0
 25 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 27 68  1  0
 29 69  1  0
 34 70  1  0
 35 71  1  0
 41 72  1  0
 42 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[5-(5-{2,4-dihydroxy-1,3,8-triazaspiro[4.5]deca-1,3-dien-8-yl}pentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzene-1-sulphonamide	Generator
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulphonamide	Generator
8-(5-(5-Amino-2,4-dimethoxyphenyl)-5-oxopentyl)-1,3,8-triazaspiro(4.5)decane-2,4-dione	MeSH

Chemical Formula

C₂₇H₃₁F₃N₄O₇S

Average Molecular Weight

612.62

Monoisotopic Molecular Weight

612.186555017

IUPAC Name

N-[5-(5-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}pentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzene-1-sulfonamide

Traditional Name

N-[5-(5-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}pentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O

InChI Identifier

InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)

InChI Key

HZZZZODVDSHQRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Hydantoin
Butyrophenone
Alpha-amino acid or derivatives
Trifluoromethylbenzene
Benzenesulfonamide
Sulfanilide
Azaspirodecane
M-dimethoxybenzene
Dimethoxybenzene
Benzenesulfonyl group
Methoxyaniline
Phenoxy compound
Benzoyl
Phenol ether
Anisole
5-monosubstituted hydantoin
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Ureide
N-acyl urea
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Imidazolidinone
Piperidine
Dicarboximide
Aminosulfonyl compound
Sulfonyl
Imidazolidine
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Urea
Tertiary amine
Amino acid or derivatives
Carbonic acid derivative
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organonitrogen compound
Organosulfur compound
Alkyl fluoride
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organofluoride
Alkyl halide
Organohalogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.14	ALOGPS
logP	0.86	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	8.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	143.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	146.23 m³·mol⁻¹	ChemAxon
Polarizability	59.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	220.344	30932474
DeepCCS	[M-H]-	217.949	30932474
DeepCCS	[M-2H]-	251.134	30932474
DeepCCS	[M+Na]+	226.225	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide	COC1=CC(OC)=C(NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O	6501.7	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide	COC1=CC(OC)=C(NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O	4676.2	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide	COC1=CC(OC)=C(NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O	4584.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O	4506.6	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O	4397.5	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O	6724.7	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #2	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3[Si](C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4479.0	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #2	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3[Si](C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4394.4	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #2	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3[Si](C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	6439.6	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)NC(=O)N([Si](C)(C)C)C3=O)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4475.5	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)NC(=O)N([Si](C)(C)C)C3=O)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4304.4	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)NC(=O)N([Si](C)(C)C)C3=O)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	6314.1	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)C(=O)NC(=O)N2[Si](C)(C)C	4364.1	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)C(=O)NC(=O)N2[Si](C)(C)C	4506.4	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)C(=O)NC(=O)N2[Si](C)(C)C	6195.8	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #2	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)N([Si](C)(C)C)C2=O	4367.8	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #2	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)N([Si](C)(C)C)C2=O	4431.2	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #2	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)N([Si](C)(C)C)C2=O	6025.8	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4261.2	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4422.1	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	5603.5	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,3TMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	4173.1	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,3TMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	4567.0	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,3TMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	5345.9	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O	4705.2	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O	4621.8	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O	6750.6	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #2	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4695.7	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #2	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4587.0	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #2	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	6354.9	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4707.9	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4510.1	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,1TBDMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	6215.1	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C	4793.8	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C	4915.6	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #1	COC1=CC(OC)=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C	6075.0	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #2	COC1=CC(OC)=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	4816.8	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #2	COC1=CC(OC)=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	4862.6	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #2	COC1=CC(OC)=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)CCCCN1CCC2(CC1)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	5909.1	Standard polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4622.7	Semi standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	4822.2	Standard non polar	33892256
N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide,2TBDMS,isomer #3	COC1=CC(OC)=C(C(=O)CCCCN2CCC3(CC2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	5509.5	Standard polar	33892256

Spectra

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

2925610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3693566

PDB ID

Not Available

ChEBI ID

93519

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 N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide (HMDB0257336)

MOL for HMDB0257336 (N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide)

3D MOL for HMDB0257336 (N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide)

3D SDF for HMDB0257336 (N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide)

3D-SDF for HMDB0257336 (N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide)

PDB for HMDB0257336 (N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide)

3D PDB for HMDB0257336 (N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide)

SMILES for HMDB0257336 (N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide)

INCHI for HMDB0257336 (N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide)

Structure for HMDB0257336 (N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide)

3D Structure for HMDB0257336 (N-(5-(5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl)-2,4-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized