1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol
PubChem CID
2129
Structure
Molecular Formula
Synonyms
- 133229-23-9
- Msaph-2ClPhEA-2-propanol
- 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol
- RV6721I4H5
- UNII-RV6721I4H5
Molecular Weight
447.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-03-25
- Modify:2025-02-01
Description
N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is a sulfonamide.
Chemical Structure Depiction
N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
BQBSHJUQVIWEFM-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CN(CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C19H24Cl2N2O4S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
133229-23-9
- 1-(4-methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol
- MSAPh-2ClPhEA-2-propanol
- 133229-23-9
- Msaph-2ClPhEA-2-propanol
- 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol
- RV6721I4H5
- UNII-RV6721I4H5
- N-(4-(3-((2-(3,4-Dichlorophenyl)ethyl)methylamino)-2-hydroxypropoxy)phenyl)methanesulfonamide
- Methanesulfonamide, N-(4-(3-((2-(3,4-dichlorophenyl)ethyl)methylamino)-2-hydroxypropoxy)phenyl)-
- N-(4-(3-((3,4-dichlorophenethyl)(methyl)amino)-2-hydroxypropoxy)phenyl)methanesulfonamide
- Bio2_000288
- N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
- CBiol_001738
- BSPBio_001568
- KBioGR_000288
- KBioSS_000288
- CHEMBL43527
- SCHEMBL9655059
- CHEBI:91532
- KBio2_000288
- KBio2_002856
- KBio2_005424
- KBio3_000575
- KBio3_000576
- DTXSID10928009
- Bio1_000024
- Bio1_000513
- Bio1_001002
- Bio2_000768
- HMS1791O10
- HMS1989O10
- AC-115
- IDI1_034038
- NCGC00024837-02
- NCGC00024837-03
- NCGC00024837-04
- BRD-A11813248-001-02-8
- BRD-A11813248-003-01-6
- BRD-A11813248-003-02-4
- Q27163366
- N-[4-(3-{[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-amino}-2-hydroxy-propoxy)-phenyl]-methanesulfonamide
- N-[4-(3-{[2-(3,4-dichlorophenyl)ethyl](methyl)amino}-2-hydroxypropoxy)phenyl]methanesulfonamide
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
447.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
446.0833838 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
446.0833838 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
87.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
553
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
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 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Potassium Channel Blockers
A class of drugs that act by inhibition of potassium efflux through cell membranes. Blockade of potassium channels prolongs the duration of ACTION POTENTIALS. They are used as ANTI-ARRHYTHMIA AGENTS and VASODILATOR AGENTS. (See all compounds classified as Potassium Channel Blockers.)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=BQBSHJUQVIWEFM-UHFFFAOYSA-N
- ChEBIN-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamidehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91532
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplus1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanolhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0133229239ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxN-[4-(3-{[2-(3,4-Dichlorophenyl)ethyl](methyl)amino}-2-hydroxypropoxy)phenyl]methanesulfonamidehttps://comptox.epa.gov/dashboard/DTXSID10928009CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking1-(4-METHANESULFONAMIDOPHENOXY)-3-(N-METHYL-3,4-DICHLOROPHENYLETHYLAMINO)-2-PROPANOLhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/RV6721I4H5
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanolhttp://www.hmdb.ca/metabolites/HMDB0250425
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidata1-(4-methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanolhttps://www.wikidata.org/wiki/Q27163366
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html1-(4-methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanolhttps://www.ncbi.nlm.nih.gov/mesh/67084176Potassium Channel Blockershttps://www.ncbi.nlm.nih.gov/mesh/68026902
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 404277743https://pubchem.ncbi.nlm.nih.gov/substance/404277743
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