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CID 25895861

PubChem CID
25895861
Structure
CID 25895861_small.png
Molecular Formula
Status
Non-live
Molecular Weight
376.9 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25895861.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-2-methoxy-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide

2.1.2 InChI

InChI=1S/C15H22ClN3O4S/c1-17-6-8-19(9-7-17)15(20)11-18(2)24(21,22)14-10-12(16)4-5-13(14)23-3/h4-5,10H,6-9,11H2,1-3H3/p+1

2.1.3 InChIKey

PPYJNLRLGGEEAX-UHFFFAOYSA-O

2.1.4 SMILES

C[NH+]1CCN(CC1)C(=O)CN(C)S(=O)(=O)C2=C(C=CC(=C2)Cl)OC

2.2 Molecular Formula

C15H23ClN3O4S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
376.9 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
376.1097801 g/mol
Property Name
Monoisotopic Mass
Property Value
376.1097801 g/mol
Property Name
Topological Polar Surface Area
Property Value
79.7 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
531
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