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CID 45320977

PubChem CID
45320977
Structure
CID 45320977_small.png
Molecular Formula
Status
Non-live
Molecular Weight
423.5 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45320977.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C17H17N3O6S2/c21-17(22)12-3-7-14(8-4-12)27(23,24)19-13-5-9-15(10-6-13)28(25,26)20-16-2-1-11-18-16/h3-10,19H,1-2,11H2,(H,18,20)(H,21,22)

2.1.3 InChIKey

ZCMQSMPTFCBQCO-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C17H17N3O6S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
423.5 g/mol
Property Name
XLogP3-AA
Property Value
0.7
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
7
Property Name
Exact Mass
Property Value
423.05587762 g/mol
Property Name
Monoisotopic Mass
Property Value
423.05587762 g/mol
Property Name
Topological Polar Surface Area
Property Value
159 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
797
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