An official website of the United States government

CID 51481748

PubChem CID
51481748
Structure
CID 51481748_small.png
Molecular Formula
Status
Non-live
Molecular Weight
374.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51481748.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-N-[2-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-2-oxoethyl]benzamide

2.1.2 InChI

InChI=1S/C19H22N2O4S/c1-13-6-4-5-7-17(13)19(23)20-12-18(22)21-14(2)15-8-10-16(11-9-15)26(3,24)25/h4-11,14H,12H2,1-3H3,(H,20,23)(H,21,22)/t14-/m1/s1

2.1.3 InChIKey

POWRCFYWCWDYPX-CQSZACIVSA-N

2.1.4 SMILES

CC1=CC=CC=C1C(=O)NCC(=O)N[C@H](C)C2=CC=C(C=C2)S(=O)(=O)C

2.2 Molecular Formula

C19H22N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
374.5 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
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
374.13002836 g/mol
Property Name
Monoisotopic Mass
Property Value
374.13002836 g/mol
Property Name
Topological Polar Surface Area
Property Value
101 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
591
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