An official website of the United States government

CID 51272300

PubChem CID
51272300
Structure
CID 51272300_small.png
Molecular Formula
Status
Non-live
Molecular Weight
374.4 g/mol
Dates
  • Create:
    2011-05-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51272300.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-acetamido-2-cyclopentyl-N-[4-(difluoromethylsulfonyl)phenyl]acetamide

2.1.2 InChI

InChI=1S/C16H20F2N2O4S/c1-10(21)19-14(11-4-2-3-5-11)15(22)20-12-6-8-13(9-7-12)25(23,24)16(17)18/h6-9,11,14,16H,2-5H2,1H3,(H,19,21)(H,20,22)

2.1.3 InChIKey

YNQBKFJQJSPDQM-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)NC(C1CCCC1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C(F)F

2.2 Molecular Formula

C16H20F2N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
374.4 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
374.11118462 g/mol
Property Name
Monoisotopic Mass
Property Value
374.11118462 g/mol
Property Name
Topological Polar Surface Area
Property Value
101 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
577
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
1
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