CID 45320973
PubChem CID
45320973
Structure
Molecular Formula
Status
Non-live
Molecular Weight
449.5 g/mol
Dates
- Create:2010-05-13
Chemical Structure Depiction
(E)-3-[4-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
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+
BSWLOGQPPWSXIG-LFYBBSHMSA-N
C1CC(=NC1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)/C=C/C(=O)O
C19H19N3O6S2
Property Name
Property Value
Reference
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
Old substance
Old substance
CONTENTS