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CID 52361272

PubChem CID
52361272
Structure
CID 52361272_small.png
Molecular Formula
Status
Non-live
Molecular Weight
381.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52361272.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-acetamido-2-cyclopentyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide

2.1.2 InChI

InChI=1S/C18H27N3O4S/c1-12-9-10-15(26(24,25)21(3)4)11-16(12)20-18(23)17(19-13(2)22)14-7-5-6-8-14/h9-11,14,17H,5-8H2,1-4H3,(H,19,22)(H,20,23)/t17-/m1/s1

2.1.3 InChIKey

FXERBIFEBAHPGW-QGZVFWFLSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C18H27N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
381.5 g/mol
Property Name
XLogP3-AA
Property Value
1.8
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
381.17222752 g/mol
Property Name
Monoisotopic Mass
Property Value
381.17222752 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
608
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