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CID 30118316

PubChem CID
30118316
Structure
CID 30118316_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30118316.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]sulfamoyl]phenyl]methylazanium

2.1.2 InChI

InChI=1S/C15H24N2O2S/c1-11-4-3-5-15(12(11)2)17-20(18,19)14-8-6-13(10-16)7-9-14/h6-9,11-12,15,17H,3-5,10,16H2,1-2H3/p+1/t11-,12+,15-/m0/s1

2.1.3 InChIKey

LNGKDXAKLPAGLJ-ZOWXZIJZSA-O

2.1.4 SMILES

C[C@H]1CCC[C@@H]([C@@H]1C)NS(=O)(=O)C2=CC=C(C=C2)C[NH3+]

2.2 Molecular Formula

C15H25N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.4 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
297.16367422 g/mol
Property Name
Monoisotopic Mass
Property Value
297.16367422 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.2 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
397
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