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N-[2-(2-chlorophenoxy)ethyl]naphthalene-2-sulfonamide

PubChem CID
581642
Structure
N-[2-(2-chlorophenoxy)ethyl]naphthalene-2-sulfonamide_small.png
N-[2-(2-chlorophenoxy)ethyl]naphthalene-2-sulfonamide_3D_Structure.png
Molecular Formula
Synonyms
  • N-[2-(2-chlorophenoxy)ethyl]naphthalene-2-sulfonamide
  • CBMicro_007135
  • WDECIVCAKFWHKG-UHFFFAOYSA-N
  • SMSF0012171
  • STK121341
Molecular Weight
361.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-[2-(2-chlorophenoxy)ethyl]naphthalene-2-sulfonamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(2-chlorophenoxy)ethyl]naphthalene-2-sulfonamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C18H16ClNO3S/c19-17-7-3-4-8-18(17)23-12-11-20-24(21,22)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13,20H,11-12H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

WDECIVCAKFWHKG-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NCCOC3=CC=CC=C3Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H16ClNO3S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
361.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
361.0539422 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
361.0539422 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
63.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
493
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
274490
Library
Main library
Total Peaks
210
m/z Top Peak
127
m/z 2nd Highest
234
m/z 3rd Highest
191
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2 of 2
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Naphthalene-2-sulfonic acid [2-(2-chloro-phenoxy)-ethyl]-amide
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    Naphthalene-2-sulfonic acid [2-(2-chloro-phenoxy)-ethyl]-amide
    https://spectrabase.com/spectrum/3sECg8atnc
    2-naphthalenesulfonamide, N-[2-(2-chlorophenoxy)ethyl]-
    https://spectrabase.com/spectrum/DleOmUtjK6D
  3. PubChem
CONTENTS