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CID 47439890

PubChem CID
47439890
Structure
CID 47439890_small.png
Molecular Formula
Status
Non-live
Molecular Weight
299.8 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47439890.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-N-(cyclohex-3-en-1-ylmethyl)-2-methylbenzenesulfonamide

2.1.2 InChI

InChI=1S/C14H18ClNO2S/c1-11-9-13(15)7-8-14(11)19(17,18)16-10-12-5-3-2-4-6-12/h2-3,7-9,12,16H,4-6,10H2,1H3

2.1.3 InChIKey

UKAJBYOSKIJDDZ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=CC(=C1)Cl)S(=O)(=O)NCC2CCC=CC2

2.2 Molecular Formula

C14H18ClNO2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
299.8 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
299.0746777 g/mol
Property Name
Monoisotopic Mass
Property Value
299.0746777 g/mol
Property Name
Topological Polar Surface Area
Property Value
54.6 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
416
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