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CID 49609639

PubChem CID
49609639
Structure
CID 49609639_small.png
Molecular Formula
Status
Non-live
Molecular Weight
313.4 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 49609639.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]methanesulfonamide

2.1.2 InChI

InChI=1S/C10H23N3O4S2/c1-3-19(16,17)13-9-7-12(8-10-13)6-4-5-11-18(2,14)15/h11H,3-10H2,1-2H3

2.1.3 InChIKey

UXBFPDRLAMXRAH-UHFFFAOYSA-N

2.1.4 SMILES

CCS(=O)(=O)N1CCN(CC1)CCCNS(=O)(=O)C

2.2 Molecular Formula

C10H23N3O4S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
313.4 g/mol
Property Name
XLogP3-AA
Property Value
-0.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
313.11299857 g/mol
Property Name
Monoisotopic Mass
Property Value
313.11299857 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
456
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