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3-[1-(3,4-Dichlorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

PubChem CID
10183204
Structure
3-[1-(3,4-Dichlorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea_small.png
3-[1-(3,4-Dichlorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL270890
  • SCHEMBL14336729
  • BDBM50373632
Molecular Weight
463.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-10-25
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-[1-(3,4-Dichlorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[1-(3,4-dichlorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C19H28Cl2N4O3S/c1-23(15-7-11-25(12-8-15)29(2,27)28)19(26)22-14-5-9-24(10-6-14)16-3-4-17(20)18(21)13-16/h3-4,13-15H,5-12H2,1-2H3,(H,22,26)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CN(C1CCN(CC1)S(=O)(=O)C)C(=O)NC2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C19H28Cl2N4O3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL 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
463.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
462.1259173 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
462.1259173 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
81.3Ų
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
659
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 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS