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CID 45320973

PubChem CID
45320973
Structure
CID 45320973_small.png
Molecular Formula
Status
Non-live
Molecular Weight
449.5 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45320973.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-[4-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid

2.1.2 InChI

InChI=1S/C19H19N3O6S2/c23-19(24)12-5-14-3-8-16(9-4-14)29(25,26)21-15-6-10-17(11-7-15)30(27,28)22-18-2-1-13-20-18/h3-12,21H,1-2,13H2,(H,20,22)(H,23,24)/b12-5+

2.1.3 InChIKey

BSWLOGQPPWSXIG-LFYBBSHMSA-N

2.1.4 SMILES

C1CC(=NC1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)/C=C/C(=O)O

2.2 Molecular Formula

C19H19N3O6S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
449.5 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
449.07152768 g/mol
Property Name
Monoisotopic Mass
Property Value
449.07152768 g/mol
Property Name
Topological Polar Surface Area
Property Value
159 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
870
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
1
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