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CID 52361495

PubChem CID
52361495
Structure
CID 52361495_small.png
Molecular Formula
Status
Non-live
Molecular Weight
395.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52361495.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-acetamido-2-cyclopentyl-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]acetamide

2.1.2 InChI

InChI=1S/C19H29N3O4S/c1-12-10-16(27(25,26)22(4)5)11-17(13(12)2)21-19(24)18(20-14(3)23)15-8-6-7-9-15/h10-11,15,18H,6-9H2,1-5H3,(H,20,23)(H,21,24)/t18-/m0/s1

2.1.3 InChIKey

VWDYLXQZVMGIOA-SFHVURJKSA-N

2.1.4 SMILES

CC1=CC(=CC(=C1C)NC(=O)[C@H](C2CCCC2)NC(=O)C)S(=O)(=O)N(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
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
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
104 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
638
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