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CID 42465292

PubChem CID
42465292
Structure
CID 42465292_small.png
Molecular Formula
Status
Non-live
Molecular Weight
450.6 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42465292.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(1,1-dioxothiazinan-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-methylbenzenesulfonamide

2.1.2 InChI

InChI=1S/C17H26N2O6S3/c1-3-18(16-8-11-26(20,21)13-16)28(24,25)17-12-15(7-6-14(17)2)19-9-4-5-10-27(19,22)23/h6-7,12,16H,3-5,8-11,13H2,1-2H3/t16-/m1/s1

2.1.3 InChIKey

FKIGSAPCKVREBJ-MRXNPFEDSA-N

2.1.4 SMILES

CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)C2=C(C=CC(=C2)N3CCCCS3(=O)=O)C

2.2 Molecular Formula

C17H26N2O6S3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
450.6 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
450.09530007 g/mol
Property Name
Monoisotopic Mass
Property Value
450.09530007 g/mol
Property Name
Topological Polar Surface Area
Property Value
134 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
867
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