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CID 47121789

PubChem CID
47121789
Structure
CID 47121789_small.png
Molecular Formula
Status
Non-live
Molecular Weight
302.35 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47121789.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methoxy-5-nitro-N-pentan-2-ylbenzenesulfonamide

2.1.2 InChI

InChI=1S/C12H18N2O5S/c1-4-5-9(2)13-20(17,18)12-8-10(14(15)16)6-7-11(12)19-3/h6-9,13H,4-5H2,1-3H3

2.1.3 InChIKey

KRAUCMVXYHEPMC-UHFFFAOYSA-N

2.1.4 SMILES

CCCC(C)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OC

2.2 Molecular Formula

C12H18N2O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
302.35 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
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
302.09364285 g/mol
Property Name
Monoisotopic Mass
Property Value
302.09364285 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
415
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