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CID 51272545

PubChem CID
51272545
Structure
CID 51272545_small.png
Molecular Formula
Status
Non-live
Molecular Weight
395.5 g/mol
Dates
  • Create:
    2011-05-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51272545.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-acetamido-N-[3-(tert-butylsulfamoyl)phenyl]-2-cyclopentylacetamide

2.1.2 InChI

InChI=1S/C19H29N3O4S/c1-13(23)20-17(14-8-5-6-9-14)18(24)21-15-10-7-11-16(12-15)27(25,26)22-19(2,3)4/h7,10-12,14,17,22H,5-6,8-9H2,1-4H3,(H,20,23)(H,21,24)

2.1.3 InChIKey

LECUEIQJVDMEEW-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C19H29N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
395.5 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
395.18787759 g/mol
Property Name
Monoisotopic Mass
Property Value
395.18787759 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
630
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