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CID 45555940

PubChem CID
45555940
Structure
CID 45555940_small.png
Molecular Formula
Status
Non-live
Molecular Weight
471.0 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45555940.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(benzenesulfonyl)-8-[(2-chlorophenyl)methylsulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane

2.1.2 InChI

InChI=1S/C20H23ClN2O5S2/c21-19-9-5-4-6-17(19)16-29(24,25)22-12-10-20(11-13-22)23(14-15-28-20)30(26,27)18-7-2-1-3-8-18/h1-9H,10-16H2

2.1.3 InChIKey

DINHGXSXYFLVPE-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCC12N(CCO2)S(=O)(=O)C3=CC=CC=C3)S(=O)(=O)CC4=CC=CC=C4Cl

2.2 Molecular Formula

C20H23ClN2O5S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
471.0 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
470.0736919 g/mol
Property Name
Monoisotopic Mass
Property Value
470.0736919 g/mol
Property Name
Topological Polar Surface Area
Property Value
101 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
794
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