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CID 45556265

PubChem CID
45556265
Structure
CID 45556265_small.png
Molecular Formula
Status
Non-live
Molecular Weight
461.6 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45556265.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide

2.1.2 InChI

InChI=1S/C23H28FN3O4S/c24-20-8-10-21(11-9-20)32(29,30)27-17-18-31-23(27)12-15-26(16-13-23)22(28)25-14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-18H2,(H,25,28)

2.1.3 InChIKey

SWYPMQJLCBAKGV-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCC12N(CCO2)S(=O)(=O)C3=CC=C(C=C3)F)C(=O)NCCCC4=CC=CC=C4

2.2 Molecular Formula

C23H28FN3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
461.6 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
461.17845572 g/mol
Property Name
Monoisotopic Mass
Property Value
461.17845572 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.3 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
722
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