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CID 45555955

PubChem CID
45555955
Structure
CID 45555955_small.png
Molecular Formula
Status
Non-live
Molecular Weight
480.6 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45555955.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(benzenesulfonyl)-8-(4-propoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

2.1.2 InChI

InChI=1S/C22H28N2O6S2/c1-2-17-29-19-8-10-21(11-9-19)31(25,26)23-14-12-22(13-15-23)24(16-18-30-22)32(27,28)20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3

2.1.3 InChIKey

FSDSDQFDVREYSE-UHFFFAOYSA-N

2.1.4 SMILES

CCCOC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)N(CCO3)S(=O)(=O)C4=CC=CC=C4

2.2 Molecular Formula

C22H28N2O6S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
480.6 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
480.13887896 g/mol
Property Name
Monoisotopic Mass
Property Value
480.13887896 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
813
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