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CID 44755789

PubChem CID
44755789
Structure
CID 44755789_small.png
Molecular Formula
Status
Non-live
Molecular Weight
326.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44755789.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(diethylamino)ethyl]-4-(2-methylbutan-2-yl)benzenesulfonamide

2.1.2 InChI

InChI=1S/C17H30N2O2S/c1-6-17(4,5)15-9-11-16(12-10-15)22(20,21)18-13-14-19(7-2)8-3/h9-12,18H,6-8,13-14H2,1-5H3

2.1.3 InChIKey

SHUWXVCPXQNKOT-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCCN(CC)CC

2.2 Molecular Formula

C17H30N2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
326.5 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
326.20279938 g/mol
Property Name
Monoisotopic Mass
Property Value
326.20279938 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.8 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
403
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