An official website of the United States government

CID 45368730

PubChem CID
45368730
Structure
CID 45368730_small.png
Molecular Formula
Status
Non-live
Molecular Weight
528.7 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45368730.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclohexyl-4-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]benzamide

2.1.2 InChI

InChI=1S/C27H36N4O3S2/c1-19-7-6-8-20(2)31(19)36(33,34)25-17-15-24(16-18-25)30-27(35)29-23-13-11-21(12-14-23)26(32)28-22-9-4-3-5-10-22/h11-20,22H,3-10H2,1-2H3,(H,28,32)(H2,29,30,35)

2.1.3 InChIKey

DVVDUTIMXWJHOH-UHFFFAOYSA-N

2.1.4 SMILES

CC1CCCC(N1S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)C(=O)NC4CCCCC4)C

2.2 Molecular Formula

C27H36N4O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
528.7 g/mol
Property Name
XLogP3-AA
Property Value
5
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
6
Property Name
Exact Mass
Property Value
528.22288337 g/mol
Property Name
Monoisotopic Mass
Property Value
528.22288337 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
830
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
2
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