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CID 44900130

PubChem CID
44900130
Structure
CID 44900130_small.png
Molecular Formula
Status
Non-live
Molecular Weight
436.0 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44900130.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-dimethoxy-N-[2-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]ethyl]benzamide;hydrochloride

2.1.2 InChI

InChI=1S/C18H29N3O5S.ClH/c1-20-10-7-14(8-11-20)21(2)27(23,24)12-9-19-18(22)16-6-5-15(25-3)13-17(16)26-4;/h5-6,13-14H,7-12H2,1-4H3,(H,19,22);1H

2.1.3 InChIKey

BYJXLNRZBCBDEC-UHFFFAOYSA-N

2.1.4 SMILES

CN1CCC(CC1)N(C)S(=O)(=O)CCNC(=O)C2=C(C=C(C=C2)OC)OC.Cl

2.2 Molecular Formula

C18H30ClN3O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
436.0 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
435.1594699 g/mol
Property Name
Monoisotopic Mass
Property Value
435.1594699 g/mol
Property Name
Topological Polar Surface Area
Property Value
96.6 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
572
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS