CID 45320977
PubChem CID
45320977
Structure
Molecular Formula
Status
Non-live
Molecular Weight
423.5 g/mol
Dates
- Create:2010-05-13
Chemical Structure Depiction
4-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzoic acid
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)
ZCMQSMPTFCBQCO-UHFFFAOYSA-N
C1CC(=NC1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C(=O)O
C17H17N3O6S2
Property Name
Property Value
Reference
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
Old substance
Old substance
CONTENTS