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CID 45338185

PubChem CID
45338185
Structure
CID 45338185_small.png
Molecular Formula
Status
Non-live
Molecular Weight
472.6 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45338185.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-(dipropylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C25H32N2O5S/c1-3-15-27(16-4-2)33(31,32)22-12-8-9-20(19-22)23(28)26-17-13-25(14-18-26,24(29)30)21-10-6-5-7-11-21/h5-12,19H,3-4,13-18H2,1-2H3,(H,29,30)

2.1.3 InChIKey

CDXNMHRCOQMPNL-UHFFFAOYSA-N

2.1.4 SMILES

CCCN(CCC)S(=O)(=O)C1=CC=CC(=C1)C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)O

2.2 Molecular Formula

C25H32N2O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
472.6 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
472.20319330 g/mol
Property Name
Monoisotopic Mass
Property Value
472.20319330 g/mol
Property Name
Topological Polar Surface Area
Property Value
103 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
758
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