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CID 44899253

PubChem CID
44899253
Structure
CID 44899253_small.png
Molecular Formula
Status
Non-live
Molecular Weight
437.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44899253.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-oxo-N-propyl-2-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]acetamide

2.1.2 InChI

InChI=1S/C21H31N3O5S/c1-5-8-22-19(25)20(26)23-9-6-21(7-10-23)24(11-12-29-21)30(27,28)18-16(3)13-15(2)14-17(18)4/h13-14H,5-12H2,1-4H3,(H,22,25)

2.1.3 InChIKey

QMUIUPBGROOYKL-UHFFFAOYSA-N

2.1.4 SMILES

CCCNC(=O)C(=O)N1CCC2(CC1)N(CCO2)S(=O)(=O)C3=C(C=C(C=C3C)C)C

2.2 Molecular Formula

C21H31N3O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
437.6 g/mol
Property Name
XLogP3-AA
Property Value
2.4
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
4
Property Name
Exact Mass
Property Value
437.19844227 g/mol
Property Name
Monoisotopic Mass
Property Value
437.19844227 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
730
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