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CID 46598037

PubChem CID
46598037
Structure
CID 46598037_small.png
Molecular Formula
Status
Non-live
Molecular Weight
396.5 g/mol
Dates
  • Create:
    2010-07-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46598037.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclohexyl-4-(2-methoxypyridine-3-carbonyl)-N-methylpiperazine-1-sulfonamide

2.1.2 InChI

InChI=1S/C18H28N4O4S/c1-20(15-7-4-3-5-8-15)27(24,25)22-13-11-21(12-14-22)18(23)16-9-6-10-19-17(16)26-2/h6,9-10,15H,3-5,7-8,11-14H2,1-2H3

2.1.3 InChIKey

WBVARXZKLWBYGK-UHFFFAOYSA-N

2.1.4 SMILES

CN(C1CCCCC1)S(=O)(=O)N2CCN(CC2)C(=O)C3=C(N=CC=C3)OC

2.2 Molecular Formula

C18H28N4O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
396.5 g/mol
Property Name
XLogP3-AA
Property Value
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
396.18312656 g/mol
Property Name
Monoisotopic Mass
Property Value
396.18312656 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.4 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
595
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
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