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CID 52361415

PubChem CID
52361415
Structure
CID 52361415_small.png
Molecular Formula
Status
Non-live
Molecular Weight
352.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52361415.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-acetamido-2-cyclopentyl-N-(2-methyl-5-methylsulfonylphenyl)acetamide

2.1.2 InChI

InChI=1S/C17H24N2O4S/c1-11-8-9-14(24(3,22)23)10-15(11)19-17(21)16(18-12(2)20)13-6-4-5-7-13/h8-10,13,16H,4-7H2,1-3H3,(H,18,20)(H,19,21)/t16-/m1/s1

2.1.3 InChIKey

CCPMNYYDCVJYPN-MRXNPFEDSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)NC(=O)[C@@H](C2CCCC2)NC(=O)C

2.2 Molecular Formula

C17H24N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
352.5 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
352.14567842 g/mol
Property Name
Monoisotopic Mass
Property Value
352.14567842 g/mol
Property Name
Topological Polar Surface Area
Property Value
101 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
564
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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