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Showing metabocard for N,N''-Sulfonylbisurea (HMDB0255277)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:52:52 UTC
Update Date2021-09-26 23:09:56 UTC
HMDB IDHMDB0255277
Secondary Accession NumbersNone
Metabolite Identification
Common NameN,N''-Sulfonylbisurea
DescriptionN,N''-sulfonyldiurea, also known as sulphonylurea, belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof. Based on a literature review very few articles have been published on N,N''-sulfonyldiurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n''-sulfonylbisurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N''-Sulfonylbisurea 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255277 (N,N''-Sulfonylbisurea)


  Mrv1652309112116532D          

 11 10  0  0  0  0            999 V2000
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  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
M  END
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3D MOL for HMDB0255277 (N,N''-Sulfonylbisurea)

HMDB0255277
     RDKit          3D
N,N''-Sulfonylbisurea
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.7449    0.4347   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.2346   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -0.8543   -1.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.1462    0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -0.8901    0.5057 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1034   -1.9694   -0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.4813    1.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.3029    0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -0.0858   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    0.8145   -0.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -1.3378   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    0.1622   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    1.2519    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    0.4014    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    1.3211    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397    0.4958   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    1.8150   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  8 15  1  0
 10 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0255277 (N,N''-Sulfonylbisurea)


  Mrv1652309112116532D          

 11 10  0  0  0  0            999 V2000
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  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
M  END
> <DATABASE_ID>
HMDB0255277

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)NS(=O)(=O)NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)

> <INCHI_KEY>
NRCPVGIMMWPWGT-UHFFFAOYSA-N

> <FORMULA>
C2H6N4O4S

> <MOLECULAR_WEIGHT>
182.15

> <EXACT_MASS>
182.010975863

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.350606753465563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(carbamoylamino)sulfonyl]urea

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.681178373333333

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.707354723074696

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.789550047428736

> <JCHEM_POLAR_SURFACE_AREA>
144.38

> <JCHEM_REFRACTIVITY>
33.326800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfonylurea

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255277 (N,N''-Sulfonylbisurea)

HMDB0255277
     RDKit          3D
N,N''-Sulfonylbisurea
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.7449    0.4347   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.2346   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -0.8543   -1.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.1462    0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -0.8901    0.5057 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1034   -1.9694   -0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.4813    1.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.3029    0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -0.0858   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    0.8145   -0.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -1.3378   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    0.1622   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    1.2519    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    0.4014    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    1.3211    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397    0.4958   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    1.8150   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  8 15  1  0
 10 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0255277 (N,N''-Sulfonylbisurea)

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       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.770   6.668   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       3.080   5.335   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.770   4.001   0.000  0.00  0.00           N+0
HETATM    5  S   UNK     0       1.540   2.667   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       0.206   1.897   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0255277 (N,N''-Sulfonylbisurea)

COMPND    HMDB0255277
HETATM    1  N1  UNL     1       3.745   0.435  -0.019  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.497  -0.235  -0.291  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.393  -0.854  -1.353  1.00  0.00           O  
HETATM    4  N2  UNL     1       1.454  -0.146   0.686  1.00  0.00           N  
HETATM    5  S1  UNL     1      -0.070  -0.890   0.506  1.00  0.00           S  
HETATM    6  O2  UNL     1      -0.103  -1.969  -0.509  1.00  0.00           O  
HETATM    7  O3  UNL     1      -0.496  -1.481   1.840  1.00  0.00           O  
HETATM    8  N3  UNL     1      -1.280   0.303   0.131  1.00  0.00           N  
HETATM    9  C2  UNL     1      -2.599  -0.086  -0.222  1.00  0.00           C  
HETATM   10  N4  UNL     1      -3.636   0.815  -0.546  1.00  0.00           N  
HETATM   11  O4  UNL     1      -2.837  -1.338  -0.243  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.648   0.162  -0.422  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.736   1.252   0.631  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.644   0.401   1.553  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.004   1.321   0.173  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.640   0.496  -0.626  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.452   1.815  -0.715  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3    4
CONECT    4    5   14
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8    9   15
CONECT    9   10   11   11
CONECT   10   16   17
END
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SMILES for HMDB0255277 (N,N''-Sulfonylbisurea)

NC(=O)NS(=O)(=O)NC(N)=O
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INCHI for HMDB0255277 (N,N''-Sulfonylbisurea)

InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N,N''-sulfonylbisureaChEBI
SulfonylureaChEBI
N,N''-sulphonylbisureaGenerator
SulphonylureaGenerator
N,N''-sulphonyldiureaGenerator
Chemical FormulaC2H6N4O4S
Average Molecular Weight182.15
Monoisotopic Molecular Weight182.010975863
IUPAC Name[(carbamoylamino)sulfonyl]urea
Traditional Namesulfonylurea
CAS Registry NumberNot Available
SMILES
NC(=O)NS(=O)(=O)NC(N)=O
InChI Identifier
InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)
InChI KeyNRCPVGIMMWPWGT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassNot Available
Direct ParentOrganic sulfuric acids and derivatives
Alternative Parents
Substituents
  • Organic sulfuric acid or derivatives
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.4ALOGPS
logP-2.7ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area144.38 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.33 m³·mol⁻¹ChemAxon
Polarizability14.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.11330932474
DeepCCS[M-H]-131.87930932474
DeepCCS[M-2H]-167.49730932474
DeepCCS[M+Na]+142.39230932474
AllCCS[M+H]+139.932859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.432859911
AllCCS[M-H]-129.232859911
AllCCS[M+Na-2H]-131.132859911
AllCCS[M+HCOO]-133.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N,N''-SulfonylbisureaNC(=O)NS(=O)(=O)NC(N)=O2854.4Standard polar33892256
N,N''-SulfonylbisureaNC(=O)NS(=O)(=O)NC(N)=O1617.3Standard non polar33892256
N,N''-SulfonylbisureaNC(=O)NS(=O)(=O)NC(N)=O2078.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N,N''-Sulfonylbisurea,1TMS,isomer #1C[Si](C)(C)NC(=O)NS(=O)(=O)NC(N)=O2112.9Semi standard non polar33892256
N,N''-Sulfonylbisurea,1TMS,isomer #1C[Si](C)(C)NC(=O)NS(=O)(=O)NC(N)=O1967.3Standard non polar33892256
N,N''-Sulfonylbisurea,1TMS,isomer #1C[Si](C)(C)NC(=O)NS(=O)(=O)NC(N)=O3803.0Standard polar33892256
N,N''-Sulfonylbisurea,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)S(=O)(=O)NC(N)=O2021.1Semi standard non polar33892256
N,N''-Sulfonylbisurea,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)S(=O)(=O)NC(N)=O1832.4Standard non polar33892256
N,N''-Sulfonylbisurea,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)S(=O)(=O)NC(N)=O3747.8Standard polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #1C[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N[Si](C)(C)C2203.1Semi standard non polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #1C[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N[Si](C)(C)C2122.2Standard non polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #1C[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N[Si](C)(C)C3847.8Standard polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #2C[Si](C)(C)N(C(=O)NS(=O)(=O)NC(N)=O)[Si](C)(C)C2140.4Semi standard non polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #2C[Si](C)(C)N(C(=O)NS(=O)(=O)NC(N)=O)[Si](C)(C)C2106.5Standard non polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #2C[Si](C)(C)N(C(=O)NS(=O)(=O)NC(N)=O)[Si](C)(C)C3681.6Standard polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #3C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)NC(N)=O2091.0Semi standard non polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #3C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)NC(N)=O1954.9Standard non polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #3C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)NC(N)=O3448.6Standard polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #4C[Si](C)(C)NC(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C2086.8Semi standard non polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #4C[Si](C)(C)NC(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C1926.6Standard non polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #4C[Si](C)(C)NC(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C3511.9Standard polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #5C[Si](C)(C)N(C(N)=O)S(=O)(=O)N(C(N)=O)[Si](C)(C)C1918.9Semi standard non polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #5C[Si](C)(C)N(C(N)=O)S(=O)(=O)N(C(N)=O)[Si](C)(C)C1928.4Standard non polar33892256
N,N''-Sulfonylbisurea,2TMS,isomer #5C[Si](C)(C)N(C(N)=O)S(=O)(=O)N(C(N)=O)[Si](C)(C)C3575.3Standard polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #1C[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2233.3Semi standard non polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #1C[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2230.8Standard non polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #1C[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C3502.8Standard polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #2C[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2149.6Semi standard non polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #2C[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2083.3Standard non polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #2C[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C3305.6Standard polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #3C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)NC(N)=O)[Si](C)(C)C2070.2Semi standard non polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #3C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)NC(N)=O)[Si](C)(C)C2162.7Standard non polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #3C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)NC(N)=O)[Si](C)(C)C3307.0Standard polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #4C[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C2077.3Semi standard non polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #4C[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C2138.1Standard non polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #4C[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C3432.6Standard polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #5C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C2015.0Semi standard non polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #5C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C2069.7Standard non polar33892256
N,N''-Sulfonylbisurea,3TMS,isomer #5C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C3333.2Standard polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #1C[Si](C)(C)N(C(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2207.5Semi standard non polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #1C[Si](C)(C)N(C(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2410.8Standard non polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #1C[Si](C)(C)N(C(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3102.5Standard polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #2C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2161.3Semi standard non polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #2C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2292.3Standard non polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #2C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C3051.6Standard polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #3C[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2174.9Semi standard non polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #3C[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2277.0Standard non polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #3C[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2986.1Standard polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #4C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2123.1Semi standard non polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #4C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2216.5Standard non polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #4C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2964.8Standard polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #5C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C2073.5Semi standard non polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #5C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C2320.0Standard non polar33892256
N,N''-Sulfonylbisurea,4TMS,isomer #5C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C)[Si](C)(C)C3197.3Standard polar33892256
N,N''-Sulfonylbisurea,5TMS,isomer #1C[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2240.3Semi standard non polar33892256
N,N''-Sulfonylbisurea,5TMS,isomer #1C[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2552.1Standard non polar33892256
N,N''-Sulfonylbisurea,5TMS,isomer #1C[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2719.0Standard polar33892256
N,N''-Sulfonylbisurea,5TMS,isomer #2C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2199.6Semi standard non polar33892256
N,N''-Sulfonylbisurea,5TMS,isomer #2C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2461.2Standard non polar33892256
N,N''-Sulfonylbisurea,5TMS,isomer #2C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2754.9Standard polar33892256
N,N''-Sulfonylbisurea,6TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2318.5Semi standard non polar33892256
N,N''-Sulfonylbisurea,6TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2721.1Standard non polar33892256
N,N''-Sulfonylbisurea,6TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2577.8Standard polar33892256
N,N''-Sulfonylbisurea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)NC(N)=O2369.4Semi standard non polar33892256
N,N''-Sulfonylbisurea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)NC(N)=O2251.7Standard non polar33892256
N,N''-Sulfonylbisurea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)NC(N)=O3828.1Standard polar33892256
N,N''-Sulfonylbisurea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)NC(N)=O2330.9Semi standard non polar33892256
N,N''-Sulfonylbisurea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)NC(N)=O2083.8Standard non polar33892256
N,N''-Sulfonylbisurea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)NC(N)=O3768.2Standard polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N[Si](C)(C)C(C)(C)C2688.1Semi standard non polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N[Si](C)(C)C(C)(C)C2584.8Standard non polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N[Si](C)(C)C(C)(C)C3730.8Standard polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)NC(N)=O)[Si](C)(C)C(C)(C)C2561.9Semi standard non polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)NC(N)=O)[Si](C)(C)C(C)(C)C2541.8Standard non polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)NC(N)=O)[Si](C)(C)C(C)(C)C3583.8Standard polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)NC(N)=O2574.8Semi standard non polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)NC(N)=O2441.0Standard non polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)NC(N)=O3480.8Standard polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2544.6Semi standard non polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2435.7Standard non polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C3553.5Standard polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2431.9Semi standard non polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2436.6Standard non polar33892256
N,N''-Sulfonylbisurea,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C3655.7Standard polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2828.0Semi standard non polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2874.9Standard non polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3494.7Standard polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2823.8Semi standard non polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2785.1Standard non polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3378.8Standard polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)NC(N)=O)[Si](C)(C)C(C)(C)C2741.3Semi standard non polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)NC(N)=O)[Si](C)(C)C(C)(C)C2904.3Standard non polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)NC(N)=O)[Si](C)(C)C(C)(C)C3349.1Standard polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2737.2Semi standard non polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2885.7Standard non polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3487.7Standard polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2700.4Semi standard non polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2808.2Standard non polar33892256
N,N''-Sulfonylbisurea,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C3446.8Standard polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3031.8Semi standard non polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3279.9Standard non polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3156.2Standard polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3043.1Semi standard non polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3232.3Standard non polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3218.4Standard polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3037.9Semi standard non polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3234.0Standard non polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3174.3Standard polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3009.2Semi standard non polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3155.4Standard non polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3215.4Standard polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2947.0Semi standard non polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3294.3Standard non polar33892256
N,N''-Sulfonylbisurea,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3392.1Standard polar33892256
N,N''-Sulfonylbisurea,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3283.3Semi standard non polar33892256
N,N''-Sulfonylbisurea,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3764.7Standard non polar33892256
N,N''-Sulfonylbisurea,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2993.8Standard polar33892256
N,N''-Sulfonylbisurea,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3239.9Semi standard non polar33892256
N,N''-Sulfonylbisurea,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3639.6Standard non polar33892256
N,N''-Sulfonylbisurea,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3109.3Standard polar33892256
N,N''-Sulfonylbisurea,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3501.6Semi standard non polar33892256
N,N''-Sulfonylbisurea,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4155.4Standard non polar33892256
N,N''-Sulfonylbisurea,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2997.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N,N''-Sulfonylbisurea GC-MS (Non-derivatized) - 70eV, Positivesplash10-03l3-7900000000-af9d05d458e2604460bc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,N''-Sulfonylbisurea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID94617
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID26831
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]