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CID 39450603

PubChem CID
39450603
Structure
CID 39450603_small.png
Molecular Formula
Status
Non-live
Molecular Weight
312.41 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39450603.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-piperazin-4-ium-1-ylsulfonyl-N-propan-2-ylbenzamide

2.1.2 InChI

InChI=1S/C14H21N3O3S/c1-11(2)16-14(18)12-4-3-5-13(10-12)21(19,20)17-8-6-15-7-9-17/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,18)/p+1

2.1.3 InChIKey

MNIHJRIUHSTGTF-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CC[NH2+]CC2

2.2 Molecular Formula

C14H22N3O3S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
312.41 g/mol
Property Name
XLogP3-AA
Property Value
0.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
312.13818775 g/mol
Property Name
Monoisotopic Mass
Property Value
312.13818775 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.5 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
453
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