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CID 48945808

PubChem CID
48945808
Structure
CID 48945808_small.png
Molecular Formula
Status
Non-live
Molecular Weight
336.5 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 48945808.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-ethylpiperidine-3-carboxamide

2.1.2 InChI

InChI=1S/C17H24N2O3S/c1-2-18-17(20)15-7-4-10-19(12-15)23(21,22)16-9-8-13-5-3-6-14(13)11-16/h8-9,11,15H,2-7,10,12H2,1H3,(H,18,20)

2.1.3 InChIKey

PHBBHDMFHIFWMC-UHFFFAOYSA-N

2.1.4 SMILES

CCNC(=O)C1CCCN(C1)S(=O)(=O)C2=CC3=C(CCC3)C=C2

2.2 Molecular Formula

C17H24N2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
336.5 g/mol
Property Name
XLogP3-AA
Property Value
2
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
4
Property Name
Exact Mass
Property Value
336.15076381 g/mol
Property Name
Monoisotopic Mass
Property Value
336.15076381 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.9 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
528
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
1
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