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CID 39086906

PubChem CID
39086906
Structure
CID 39086906_small.png
Molecular Formula
Status
Non-live
Molecular Weight
299.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39086906.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-tert-butyl-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide

2.1.2 InChI

InChI=1S/C15H25NO3S/c1-11(2)14(10-17)16-20(18,19)13-8-6-12(7-9-13)15(3,4)5/h6-9,11,14,16-17H,10H2,1-5H3/t14-/m0/s1

2.1.3 InChIKey

CQZFTXPFORZVNV-AWEZNQCLSA-N

2.1.4 SMILES

CC(C)[C@H](CO)NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C

2.2 Molecular Formula

C15H25NO3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
299.4 g/mol
Property Name
XLogP3-AA
Property Value
3.3
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
6
Property Name
Exact Mass
Property Value
299.15551483 g/mol
Property Name
Monoisotopic Mass
Property Value
299.15551483 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.8 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
384
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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