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CID 45338217

PubChem CID
45338217
Structure
CID 45338217_small.png
Molecular Formula
Status
Non-live
Molecular Weight
430.5 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45338217.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C22H26N2O5S/c1-15-13-17(14-19(16(15)2)30(28,29)23-3)20(25)24-11-9-22(10-12-24,21(26)27)18-7-5-4-6-8-18/h4-8,13-14,23H,9-12H2,1-3H3,(H,26,27)

2.1.3 InChIKey

ZLBAWOKDJWDHDP-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=CC(=C1C)S(=O)(=O)NC)C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)O

2.2 Molecular Formula

C22H26N2O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
430.5 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
430.15624311 g/mol
Property Name
Monoisotopic Mass
Property Value
430.15624311 g/mol
Property Name
Topological Polar Surface Area
Property Value
112 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
733
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS