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CID 47165098

PubChem CID
47165098
Structure
CID 47165098_small.png
Molecular Formula
Status
Non-live
Molecular Weight
285.40 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47165098.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-heptan-2-yl-2-methoxybenzenesulfonamide

2.1.2 InChI

InChI=1S/C14H23NO3S/c1-4-5-6-9-12(2)15-19(16,17)14-11-8-7-10-13(14)18-3/h7-8,10-12,15H,4-6,9H2,1-3H3

2.1.3 InChIKey

YMCXWXFQUQHRCH-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCC(C)NS(=O)(=O)C1=CC=CC=C1OC

2.2 Molecular Formula

C14H23NO3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
285.40 g/mol
Property Name
XLogP3-AA
Property Value
3.6
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
8
Property Name
Exact Mass
Property Value
285.13986477 g/mol
Property Name
Monoisotopic Mass
Property Value
285.13986477 g/mol
Property Name
Topological Polar Surface Area
Property Value
63.8 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
337
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