An official website of the United States government

CID 29271567

PubChem CID
29271567
Structure
CID 29271567_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29271567.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-amino-2,6-dimethylphenyl)-(2-cyanophenyl)sulfonylazanide

2.1.2 InChI

InChI=1S/C15H14N3O2S/c1-10-7-8-13(17)11(2)15(10)18-21(19,20)14-6-4-3-5-12(14)9-16/h3-8H,17H2,1-2H3/q-1

2.1.3 InChIKey

XCKGDJADBHNAKC-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C(=C(C=C1)N)C)[N-]S(=O)(=O)C2=CC=CC=C2C#N

2.2 Molecular Formula

C15H14N3O2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.4 g/mol
Property Name
XLogP3-AA
Property Value
2.2
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
3
Property Name
Exact Mass
Property Value
300.08067287 g/mol
Property Name
Monoisotopic Mass
Property Value
300.08067287 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.3 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
505
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