An official website of the United States government

CID 25401284

PubChem CID
25401284
Structure
CID 25401284_small.png
Molecular Formula
Status
Non-live
Molecular Weight
412.6 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25401284.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide

2.1.2 InChI

InChI=1S/C20H33N3O4S/c1-7-23(8-2)28(25,26)19-11-18(10-9-14(19)3)21-20(24)17(6)22-12-15(4)27-16(5)13-22/h9-11,15-17H,7-8,12-13H2,1-6H3,(H,21,24)/p+1/t15-,16-,17-/m0/s1

2.1.3 InChIKey

JVUCHMAVBRTZSM-ULQDDVLXSA-O

2.1.4 SMILES

CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)NC(=O)[C@H](C)[NH+]2C[C@@H](O[C@H](C2)C)C)C

2.2 Molecular Formula

C20H34N3O4S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
412.6 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
412.22700275 g/mol
Property Name
Monoisotopic Mass
Property Value
412.22700275 g/mol
Property Name
Topological Polar Surface Area
Property Value
88.5 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
607
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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