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CID 51639118

PubChem CID
51639118
Structure
CID 51639118_small.png
Molecular Formula
Status
Non-live
Molecular Weight
483.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51639118.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

2.1.2 InChI

InChI=1S/C23H25N5O3S2/c1-14(2)27-33(30,31)18-11-9-17(10-12-18)24-22(29)16(4)32-23-26-25-21-13-15(3)19-7-5-6-8-20(19)28(21)23/h5-14,16,27H,1-4H3,(H,24,29)/t16-/m0/s1

2.1.3 InChIKey

WSLJIWOXZDQHHV-INIZCTEOSA-N

2.1.4 SMILES

CC1=CC2=NN=C(N2C3=CC=CC=C13)S[C@@H](C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC(C)C

2.2 Molecular Formula

C23H25N5O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
483.6 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
483.13988202 g/mol
Property Name
Monoisotopic Mass
Property Value
483.13988202 g/mol
Property Name
Topological Polar Surface Area
Property Value
139 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
781
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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