US11236045, Example 42
PubChem CID
146526280
Structure
Molecular Formula
Synonyms
- SCHEMBL21906439
- BDBM534906
- US11236045, Example 42
Molecular Weight
412.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2020-06-27
- Modify:2024-12-06
Chemical Structure Depiction
Conformer generation failed at generation step
1-[N-cyano-S-(2-fluoro-5-methylphenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C21H21FN4O2S/c1-13-8-9-18(22)19(10-13)29(28,24-12-23)26-21(27)25-20-16-6-2-4-14(16)11-15-5-3-7-17(15)20/h8-11H,2-7H2,1H3,(H2,24,25,26,27,28)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
GNZFNGARHBUAJG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC(=C(C=C1)F)S(=NC#N)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C21H21FN4O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
412.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
412.13692526 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
412.13692526 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
103Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
782
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GNZFNGARHBUAJG-UHFFFAOYSA-N
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GNZFNGARHBUAJG-GDLZYMKVSA-N
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GNZFNGARHBUAJG-LJAQVGFWSA-N
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- PATENTSCOPE (WIPO)SID 427556561https://pubchem.ncbi.nlm.nih.gov/substance/427556561SID 434082756https://pubchem.ncbi.nlm.nih.gov/substance/434082756SID 434082907https://pubchem.ncbi.nlm.nih.gov/substance/434082907
CONTENTS