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CID 45556348

PubChem CID
45556348
Structure
CID 45556348_small.png
Molecular Formula
Status
Non-live
Molecular Weight
491.9 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45556348.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3-(4-nitrophenyl)prop-2-en-1-one

2.1.2 InChI

InChI=1S/C22H22ClN3O6S/c23-18-4-8-20(9-5-18)33(30,31)25-15-16-32-22(25)11-13-24(14-12-22)21(27)10-3-17-1-6-19(7-2-17)26(28)29/h1-10H,11-16H2/b10-3+

2.1.3 InChIKey

AIBUAVNNUTUQEV-XCVCLJGOSA-N

2.1.4 SMILES

C1CN(CCC12N(CCO2)S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)/C=C/C4=CC=C(C=C4)[N+](=O)[O-]

2.2 Molecular Formula

C22H22ClN3O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
491.9 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
4
Property Name
Exact Mass
Property Value
491.0917843 g/mol
Property Name
Monoisotopic Mass
Property Value
491.0917843 g/mol
Property Name
Topological Polar Surface Area
Property Value
121 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
846
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
1
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