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CID 41752139

PubChem CID
41752139
Structure
CID 41752139_small.png
Molecular Formula
Status
Non-live
Molecular Weight
388.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41752139.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dimethyl-N-[2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-2-oxoethyl]benzamide

2.1.2 InChI

InChI=1S/C20H24N2O4S/c1-13-5-6-17(11-14(13)2)20(24)21-12-19(23)22-15(3)16-7-9-18(10-8-16)27(4,25)26/h5-11,15H,12H2,1-4H3,(H,21,24)(H,22,23)/t15-/m1/s1

2.1.3 InChIKey

BFGMRFHMGBOTHD-OAHLLOKOSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)NCC(=O)N[C@H](C)C2=CC=C(C=C2)S(=O)(=O)C)C

2.2 Molecular Formula

C20H24N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
388.5 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
388.14567842 g/mol
Property Name
Monoisotopic Mass
Property Value
388.14567842 g/mol
Property Name
Topological Polar Surface Area
Property Value
101 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
620
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