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CID 47164863

PubChem CID
47164863
Structure
CID 47164863_small.png
Molecular Formula
Status
Non-live
Molecular Weight
284.33 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47164863.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1-cyclopropylethyl)-2-methyl-3-nitrobenzenesulfonamide

2.1.2 InChI

InChI=1S/C12H16N2O4S/c1-8-11(14(15)16)4-3-5-12(8)19(17,18)13-9(2)10-6-7-10/h3-5,9-10,13H,6-7H2,1-2H3

2.1.3 InChIKey

KDEWLANNBBANND-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=CC=C1S(=O)(=O)NC(C)C2CC2)[N+](=O)[O-]

2.2 Molecular Formula

C12H16N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.33 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
284.08307817 g/mol
Property Name
Monoisotopic Mass
Property Value
284.08307817 g/mol
Property Name
Topological Polar Surface Area
Property Value
100 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
436
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