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CID 28026161

PubChem CID
28026161
Structure
CID 28026161_small.png
Molecular Formula
Status
Non-live
Molecular Weight
466.0 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28026161.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

2.1.2 InChI

InChI=1S/C22H29ClN4O3S/c1-16(2)25-31(29,30)21-9-7-19(8-10-21)24-22(28)17(3)26-11-13-27(14-12-26)20-6-4-5-18(23)15-20/h4-10,15-17,25H,11-14H2,1-3H3,(H,24,28)/p+1/t17-/m1/s1

2.1.3 InChIKey

LSLUMLPTWADSRN-QGZVFWFLSA-O

2.1.4 SMILES

Isomeric SMILES
C[C@H](C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(C)C)[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl

2.2 Molecular Formula

C22H30ClN4O3S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
466.0 g/mol
Property Name
XLogP3-AA
Property Value
3.6
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
465.1727147 g/mol
Property Name
Monoisotopic Mass
Property Value
465.1727147 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.3A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
683
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