An official website of the United States government

CID 47439915

PubChem CID
47439915
Structure
CID 47439915_small.png
Molecular Formula
Status
Non-live
Molecular Weight
276.36 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47439915.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-cyano-N-(cyclohex-3-en-1-ylmethyl)benzenesulfonamide

2.1.2 InChI

InChI=1S/C14H16N2O2S/c15-10-13-7-4-8-14(9-13)19(17,18)16-11-12-5-2-1-3-6-12/h1-2,4,7-9,12,16H,3,5-6,11H2

2.1.3 InChIKey

AJCBDAGAPXSPJZ-UHFFFAOYSA-N

2.1.4 SMILES

C1CC(CC=C1)CNS(=O)(=O)C2=CC=CC(=C2)C#N

2.2 Molecular Formula

C14H16N2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.36 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
276.09324893 g/mol
Property Name
Monoisotopic Mass
Property Value
276.09324893 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
469
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
1
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