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CID 4126987

PubChem CID
4126987
Structure
CID 4126987_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
351.4 g/mol
Dates
  • Create:
    2005-09-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 4126987.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2-(2,6-dioxocyclohexylidene)hydrazinyl]-N,N-diethylbenzenesulfonamide

2.1.2 InChI

InChI=1S/C16H21N3O4S/c1-3-19(4-2)24(22,23)13-8-5-7-12(11-13)17-18-16-14(20)9-6-10-15(16)21/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3

2.1.3 InChIKey

DZTIFIPDMRZPIF-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NN=C2C(=O)CCCC2=O

2.2 Molecular Formula

C16H21N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
351.4 g/mol
Property Name
XLogP3-AA
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
351.12527733 g/mol
Property Name
Monoisotopic Mass
Property Value
351.12527733 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
587
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