An official website of the United States government

CID 33726886

PubChem CID
33726886
Structure
CID 33726886_small.png
Molecular Formula
Status
Non-live
Molecular Weight
398.9 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 33726886.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1S)-1-(2-adamantyl)ethyl]-2-chloro-5-nitrobenzenesulfonamide

2.1.2 InChI

InChI=1S/C18H23ClN2O4S/c1-10(18-13-5-11-4-12(7-13)8-14(18)6-11)20-26(24,25)17-9-15(21(22)23)2-3-16(17)19/h2-3,9-14,18,20H,4-8H2,1H3/t10-,11?,12?,13?,14?,18?/m0/s1

2.1.3 InChIKey

ZZLDRNFQFREGIB-SYSDIAMWSA-N

2.1.4 SMILES

C[C@@H](C1C2CC3CC(C2)CC1C3)NS(=O)(=O)C4=C(C=CC(=C4)[N+](=O)[O-])Cl

2.2 Molecular Formula

C18H23ClN2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
398.9 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
398.1067061 g/mol
Property Name
Monoisotopic Mass
Property Value
398.1067061 g/mol
Property Name
Topological Polar Surface Area
Property Value
100 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
631
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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