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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:48:29 UTC

Update Date

2021-09-26 23:00:03 UTC

HMDB ID

HMDB0249303

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-

Description

Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-, also known as N-tert-butyl-n'-((2-cyclohexylamino-5-nitrobenzene)sulfonyl)urea, belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review very few articles have been published on Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenesulfonamide, 2-(cyclohexylamino)-n-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro- 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

  Mrv1652309112105482D          

 27 28  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  CHG  2  18   1  20  -1
M  END

HMDB0249303
     RDKit          3D
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl...
 53 54  0  0  0  0  0  0  0  0999 V2000
    7.1186    0.2946    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.3756    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.2716    2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.8703    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    0.1965   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -0.2732    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -1.2122    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.2810   -0.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -0.2976   -0.3925 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3586   -1.2985   -1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.8942    0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    1.0424   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    2.3027   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    3.3572   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    4.6666   -1.3227 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1738    5.6228   -1.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    4.8699   -1.4432 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2285    3.1021   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.8049   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    0.7640   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -0.5246   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -1.0129    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -0.8435   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -2.1246   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509   -2.4013    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534   -1.1378    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.5666    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.0765    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    1.4015    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   -0.0868   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    0.7168    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -1.1194    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -0.3804    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -2.3926    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -2.1354    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6691   -2.1050   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    0.9729   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.0592   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    2.4893   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    3.9343   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    1.7469   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.2535   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -2.1505    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -0.6875   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    0.0190   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -2.9322   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368   -2.0270   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8009   -2.7569    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -3.2138    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -0.4239    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359   -1.4206    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   -1.0471    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    0.5160    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 20 12  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
M  CHG  2  15   1  17  -1
M  END

  Mrv1652309112105482D          

 27 28  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  CHG  2  18   1  20  -1
M  END
> <DATABASE_ID>
HMDB0249303

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NC(=O)NS(=O)(=O)C1=C(NC2CCCCC2)C=CC(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O5S/c1-17(2,3)19-16(22)20-27(25,26)15-11-13(21(23)24)9-10-14(15)18-12-7-5-4-6-8-12/h9-12,18H,4-8H2,1-3H3,(H2,19,20,22)

> <INCHI_KEY>
LBAPYVMLNHDSLS-UHFFFAOYSA-N

> <FORMULA>
C17H26N4O5S

> <MOLECULAR_WEIGHT>
398.48

> <EXACT_MASS>
398.162391127

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.20564563671244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-tert-butyl-1-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.7240079193333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.00403924398833

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2658945437108144

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5588586577152475

> <JCHEM_POLAR_SURFACE_AREA>
130.44000000000003

> <JCHEM_REFRACTIVITY>
102.6893

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-tert-butyl-1-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249303
     RDKit          3D
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl...
 53 54  0  0  0  0  0  0  0  0999 V2000
    7.1186    0.2946    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.3756    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.2716    2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.8703    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    0.1965   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -0.2732    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -1.2122    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.2810   -0.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -0.2976   -0.3925 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3586   -1.2985   -1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.8942    0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    1.0424   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    2.3027   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    3.3572   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    4.6666   -1.3227 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1738    5.6228   -1.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    4.8699   -1.4432 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2285    3.1021   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.8049   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    0.7640   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -0.5246   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -1.0129    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -0.8435   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -2.1246   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509   -2.4013    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534   -1.1378    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.5666    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.0765    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    1.4015    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   -0.0868   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    0.7168    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -1.1194    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -0.3804    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -2.3926    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -2.1354    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6691   -2.1050   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    0.9729   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.0592   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    2.4893   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    3.9343   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    1.7469   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.2535   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -2.1505    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -0.6875   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    0.0190   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -2.9322   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368   -2.0270   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8009   -2.7569    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -3.2138    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -0.4239    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359   -1.4206    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   -1.0471    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    0.5160    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 20 12  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
M  CHG  2  15   1  17  -1
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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564   2.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104   5.184   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   3.080   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       2.461  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.541  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O-1
HETATM   21  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0249303
HETATM    1  C1  UNL     1       7.119   0.295   0.382  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.801  -0.376   0.719  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.590  -0.272   2.225  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.929  -1.870   0.418  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.720   0.196  -0.020  1.00  0.00           N  
HETATM    6  C5  UNL     1       3.394  -0.273   0.135  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.154  -1.212   0.937  1.00  0.00           O  
HETATM    8  N2  UNL     1       2.303   0.281  -0.590  1.00  0.00           N  
HETATM    9  S1  UNL     1       0.699  -0.298  -0.392  1.00  0.00           S  
HETATM   10  O2  UNL     1       0.359  -1.299  -1.471  1.00  0.00           O  
HETATM   11  O3  UNL     1       0.594  -0.894   0.982  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.441   1.042  -0.591  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.013   2.303  -0.870  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.886   3.357  -1.031  1.00  0.00           C  
HETATM   15  N3  UNL     1      -0.415   4.667  -1.323  1.00  0.00           N1+
HETATM   16  O4  UNL     1      -1.174   5.623  -1.470  1.00  0.00           O  
HETATM   17  O5  UNL     1       0.933   4.870  -1.443  1.00  0.00           O1-
HETATM   18  C9  UNL     1      -2.229   3.102  -0.901  1.00  0.00           C  
HETATM   19  C10 UNL     1      -2.684   1.805  -0.613  1.00  0.00           C  
HETATM   20  C11 UNL     1      -1.807   0.764  -0.454  1.00  0.00           C  
HETATM   21  N4  UNL     1      -2.280  -0.525  -0.163  1.00  0.00           N  
HETATM   22  C12 UNL     1      -3.591  -1.013   0.010  1.00  0.00           C  
HETATM   23  C13 UNL     1      -4.525  -0.844  -1.175  1.00  0.00           C  
HETATM   24  C14 UNL     1      -5.379  -2.125  -1.216  1.00  0.00           C  
HETATM   25  C15 UNL     1      -5.751  -2.401   0.230  1.00  0.00           C  
HETATM   26  C16 UNL     1      -5.753  -1.138   1.078  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.338  -0.567   1.232  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.837   0.076   1.181  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.924   1.402   0.335  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.478  -0.087  -0.610  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.165   0.717   2.466  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.951  -1.119   2.587  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.582  -0.380   2.738  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.241  -2.393   1.116  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.979  -2.135   0.670  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.669  -2.105  -0.623  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.917   0.973  -0.683  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.489   1.059  -1.257  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.064   2.489  -0.971  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.907   3.934  -1.029  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.755   1.747  -0.539  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.488  -1.253  -0.055  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.492  -2.150   0.173  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.945  -0.687  -2.080  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.217   0.019  -0.944  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.695  -2.932  -1.536  1.00  0.00           H  
HETATM   47  H20 UNL     1      -6.237  -2.027  -1.879  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.801  -2.757   0.225  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.154  -3.214   0.677  1.00  0.00           H  
HETATM   50  H23 UNL     1      -6.445  -0.424   0.617  1.00  0.00           H  
HETATM   51  H24 UNL     1      -6.136  -1.421   2.064  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.900  -1.047   2.134  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.454   0.516   1.328  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    5
CONECT    3   31   32   33
CONECT    4   34   35   36
CONECT    5    6   37
CONECT    6    7    7    8
CONECT    8    9   38
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   20
CONECT   13   14   39
CONECT   14   15   18   18
CONECT   15   16   16   17
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21
CONECT   21   22   42
CONECT   22   23   27   43
CONECT   23   24   44   45
CONECT   24   25   46   47
CONECT   25   26   48   49
CONECT   26   27   50   51
CONECT   27   52   53
END

HMDB0249303
     RDKit          3D
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl...
 53 54  0  0  0  0  0  0  0  0999 V2000
    7.1186    0.2946    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.3756    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.2716    2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.8703    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    0.1965   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -0.2732    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -1.2122    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.2810   -0.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -0.2976   -0.3925 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3586   -1.2985   -1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.8942    0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    1.0424   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    2.3027   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    3.3572   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    4.6666   -1.3227 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1738    5.6228   -1.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    4.8699   -1.4432 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2285    3.1021   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.8049   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    0.7640   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -0.5246   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -1.0129    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -0.8435   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -2.1246   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509   -2.4013    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534   -1.1378    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.5666    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.0765    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    1.4015    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   -0.0868   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    0.7168    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -1.1194    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -0.3804    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -2.3926    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -2.1354    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6691   -2.1050   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    0.9729   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.0592   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    2.4893   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    3.9343   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    1.7469   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.2535   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -2.1505    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -0.6875   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    0.0190   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -2.9322   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368   -2.0270   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8009   -2.7569    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -3.2138    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -0.4239    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359   -1.4206    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   -1.0471    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    0.5160    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 20 12  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
M  CHG  2  15   1  17  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Tert-butyl-n'-((2-cyclohexylamino-5-nitrobenzene)sulfonyl)urea	HMDB

Chemical Formula

C₁₇H₂₆N₄O₅S

Average Molecular Weight

398.48

Monoisotopic Molecular Weight

398.162391127

IUPAC Name

3-tert-butyl-1-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea

Traditional Name

3-tert-butyl-1-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea

CAS Registry Number

Not Available

SMILES

CC(C)(C)NC(=O)NS(=O)(=O)C1=C(NC2CCCCC2)C=CC(=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C17H26N4O5S/c1-17(2,3)19-16(22)20-27(25,26)15-11-13(21(23)24)9-10-14(15)18-12-7-5-4-6-8-12/h9-12,18H,4-8H2,1-3H3,(H2,19,20,22)

InChI Key

LBAPYVMLNHDSLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Nitrobenzene
Benzenesulfonyl group
Nitroaromatic compound
Aniline or substituted anilines
Phenylalkylamine
Cyclohexylamine
Secondary aliphatic/aromatic amine
Sulfonylurea
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Secondary amine
Organic salt
Hydrocarbon derivative
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic oxide
Organic cation
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	3.14	ALOGPS
logP	2.72	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.69 m³·mol⁻¹	ChemAxon
Polarizability	40.21 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
DeepCCS	[M+H]+	190.326	30932474
DeepCCS	[M-H]-	187.968	30932474
DeepCCS	[M-2H]-	220.985	30932474
DeepCCS	[M+Na]+	196.419	30932474
AllCCS	[M+H]+	190.2	32859911
AllCCS	[M+H-H2O]+	188.0	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	192.9	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	186.0	32859911
AllCCS	[M+HCOO]-	186.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-	CC(C)(C)NC(=O)NS(=O)(=O)C1=C(NC2CCCCC2)C=CC(=C1)[N+]([O-])=O	4245.0	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-	CC(C)(C)NC(=O)NS(=O)(=O)C1=C(NC2CCCCC2)C=CC(=C1)[N+]([O-])=O	2857.4	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-	CC(C)(C)NC(=O)NS(=O)(=O)C1=C(NC2CCCCC2)C=CC(=C1)[N+]([O-])=O	3221.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TMS,isomer #1	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C	3169.1	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TMS,isomer #1	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C	3191.6	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TMS,isomer #1	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C	4431.3	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TMS,isomer #2	CC(C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1	3121.9	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TMS,isomer #2	CC(C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1	3082.4	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TMS,isomer #2	CC(C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1	4375.4	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TMS,isomer #3	CC(C)(C)NC(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C	3100.1	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TMS,isomer #3	CC(C)(C)NC(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C	3128.6	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TMS,isomer #3	CC(C)(C)NC(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C	4415.0	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C	3102.9	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C	3382.6	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C	4086.2	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TMS,isomer #2	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C)[Si](C)(C)C	3038.8	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TMS,isomer #2	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C)[Si](C)(C)C	3317.0	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TMS,isomer #2	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C)[Si](C)(C)C	4048.8	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TMS,isomer #3	CC(C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C	2990.7	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TMS,isomer #3	CC(C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C	3269.3	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TMS,isomer #3	CC(C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C	4128.6	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,3TMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C)[Si](C)(C)C	3038.3	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,3TMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C)[Si](C)(C)C	3596.5	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,3TMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C)[Si](C)(C)C	3808.7	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TBDMS,isomer #1	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C(C)(C)C	3411.5	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TBDMS,isomer #1	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C(C)(C)C	3430.5	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TBDMS,isomer #1	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C(C)(C)C	4412.2	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TBDMS,isomer #2	CC(C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1	3381.4	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TBDMS,isomer #2	CC(C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1	3327.9	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TBDMS,isomer #2	CC(C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1	4397.0	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TBDMS,isomer #3	CC(C)(C)NC(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C	3346.6	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TBDMS,isomer #3	CC(C)(C)NC(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C	3365.5	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,1TBDMS,isomer #3	CC(C)(C)NC(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C	4440.6	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TBDMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C(C)(C)C	3621.3	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TBDMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C(C)(C)C	3877.4	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TBDMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC1CCCCC1)[Si](C)(C)C(C)(C)C	4105.5	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TBDMS,isomer #2	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3541.2	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TBDMS,isomer #2	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3783.5	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TBDMS,isomer #2	CC(C)(C)N(C(=O)NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4062.2	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TBDMS,isomer #3	CC(C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C	3516.8	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TBDMS,isomer #3	CC(C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C	3739.9	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,2TBDMS,isomer #3	CC(C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C	4154.5	Standard polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,3TBDMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3776.3	Semi standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,3TBDMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4318.4	Standard non polar	33892256
Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-,3TBDMS,isomer #1	CC(C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N(C1CCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3863.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0036-6129000000-2694200fe276fc620607	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro- 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

2498160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3247761

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro- (HMDB0249303)

MOL for HMDB0249303 (Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-)

3D MOL for HMDB0249303 (Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-)

3D SDF for HMDB0249303 (Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-)

3D-SDF for HMDB0249303 (Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-)

PDB for HMDB0249303 (Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-)

3D PDB for HMDB0249303 (Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-)

SMILES for HMDB0249303 (Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-)

INCHI for HMDB0249303 (Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-)

Structure for HMDB0249303 (Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-)

3D Structure for HMDB0249303 (Benzenesulfonamide, 2-(cyclohexylamino)-N-(((1,1-dimethylethyl)amino)carbonyl)-5-nitro-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra