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CID 47358720

PubChem CID
47358720
Structure
CID 47358720_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.38 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47358720.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-butyl-N,4,5-trimethyl-2-nitrobenzenesulfonamide

2.1.2 InChI

InChI=1S/C13H20N2O4S/c1-5-6-7-14(4)20(18,19)13-9-11(3)10(2)8-12(13)15(16)17/h8-9H,5-7H2,1-4H3

2.1.3 InChIKey

BKNANKVEFZXFKI-UHFFFAOYSA-N

2.1.4 SMILES

CCCCN(C)S(=O)(=O)C1=C(C=C(C(=C1)C)C)[N+](=O)[O-]

2.2 Molecular Formula

C13H20N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.38 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
300.11437830 g/mol
Property Name
Monoisotopic Mass
Property Value
300.11437830 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.6 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
427
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