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US11236045, Example 42

PubChem CID
146526280
Structure
US11236045, Example 42_small.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
US11236045, Example 42.png

1.2 3D Status

Conformer generation failed at generation step

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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)

2.1.2 InChI

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)

2.1.3 InChIKey

GNZFNGARHBUAJG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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)

2.2 Molecular Formula

C21H21FN4O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

5.3 Chemical Co-Occurrences in Patents

5.4 Chemical-Disease Co-Occurrences in Patents

5.5 Chemical-Gene Co-Occurrences in Patents

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

CONTENTS