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CID 45338257

PubChem CID
45338257
Structure
CID 45338257_small.png
Molecular Formula
Status
Non-live
Molecular Weight
462.5 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45338257.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C22H26N2O7S/c1-23(31-3)32(28,29)19-15-16(9-10-18(19)30-2)20(25)24-13-11-22(12-14-24,21(26)27)17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3,(H,26,27)

2.1.3 InChIKey

LJYNCTFJNGEWQI-UHFFFAOYSA-N

2.1.4 SMILES

CN(OC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)O)OC

2.2 Molecular Formula

C22H26N2O7S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
462.5 g/mol
Property Name
XLogP3-AA
Property Value
2.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
462.14607235 g/mol
Property Name
Monoisotopic Mass
Property Value
462.14607235 g/mol
Property Name
Topological Polar Surface Area
Property Value
122 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
768
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