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N-(2,4-dichlorobenzyl)-4-(3-(methylsulfonyl)phenoxy)piperidine-1-carboxamide

PubChem CID
46225161
Structure
N-(2,4-dichlorobenzyl)-4-(3-(methylsulfonyl)phenoxy)piperidine-1-carboxamide_small.png
N-(2,4-dichlorobenzyl)-4-(3-(methylsulfonyl)phenoxy)piperidine-1-carboxamide_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL592741
  • SCHEMBL13873462
  • BDBM50305639
  • N-(2,4-dichlorobenzyl)-4-(3-(methylsulfonyl)phenoxy)piperidine-1-carboxamide
Molecular Weight
457.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2010-07-09
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(2,4-dichlorobenzyl)-4-(3-(methylsulfonyl)phenoxy)piperidine-1-carboxamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2,4-dichlorophenyl)methyl]-4-(3-methylsulfonylphenoxy)piperidine-1-carboxamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H22Cl2N2O4S/c1-29(26,27)18-4-2-3-17(12-18)28-16-7-9-24(10-8-16)20(25)23-13-14-5-6-15(21)11-19(14)22/h2-6,11-12,16H,7-10,13H2,1H3,(H,23,25)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

ZEPNGNWMMYJWPW-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CS(=O)(=O)C1=CC=CC(=C1)OC2CCN(CC2)C(=O)NCC3=C(C=C(C=C3)Cl)Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C20H22Cl2N2O4S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Pharos Ligand ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
457.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
456.0677337 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
456.0677337 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
84.1Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
649
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    N-(2,4-dichlorobenzyl)-4-(3-(methylsulfonyl)phenoxy)piperidine-1-carboxamide
    https://pharos.nih.gov/ligands/6F67CRRF5C4G
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  5. PATENTSCOPE (WIPO)
CONTENTS