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CID 47234490

PubChem CID
47234490
Structure
CID 47234490_small.png
Molecular Formula
Status
Non-live
Molecular Weight
268.33 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47234490.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-N-[3-(methylsulfamoyl)phenyl]but-2-enamide

2.1.2 InChI

InChI=1S/C12H16N2O3S/c1-9(2)7-12(15)14-10-5-4-6-11(8-10)18(16,17)13-3/h4-8,13H,1-3H3,(H,14,15)

2.1.3 InChIKey

CBWNGIZCNOQYTD-UHFFFAOYSA-N

2.1.4 SMILES

CC(=CC(=O)NC1=CC(=CC=C1)S(=O)(=O)NC)C

2.2 Molecular Formula

C12H16N2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
268.33 g/mol
Property Name
XLogP3-AA
Property Value
1.5
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
268.08816355 g/mol
Property Name
Monoisotopic Mass
Property Value
268.08816355 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.7 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
419
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