CID 45338336
PubChem CID
45338336
Structure
Molecular Formula
Status
Non-live
Molecular Weight
426.5 g/mol
Dates
- Create:2010-05-13
Chemical Structure Depiction
4-phenyl-1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
InChI=1S/C22H22N2O5S/c1-2-14-23-30(28,29)19-10-8-17(9-11-19)20(25)24-15-12-22(13-16-24,21(26)27)18-6-4-3-5-7-18/h1,3-11,23H,12-16H2,(H,26,27)
NIUSFTUJPHQGNM-UHFFFAOYSA-N
C#CCNS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)O
C22H22N2O5S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
426.5 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
426.12494298 g/mol
Property Name
Monoisotopic Mass
Property Value
426.12494298 g/mol
Property Name
Topological Polar Surface Area
Property Value
112 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
772
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