Metakelfin
PubChem CID
133637
Structure
Molecular Formula
Synonyms
- Metakelfin
- 81247-66-7
- DTXSID30230979
- Benzenesulfonamide, 4-amino-N-(6-methoxy-3-pyridazinyl)-, mixt. with 5-(4-chlorophenyl)-6-ethyl-2,4-pyrimidinediamine
- DTXCID10153470
Molecular Weight
529.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Component Compounds
Dates
- Create:2005-08-08
- Modify:2025-02-01
Chemical Structure Depiction
Conformer generation is disallowed since mixture or salt
4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H13ClN4.C11H12N4O3S/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h3-6H,2H2,1H3,(H4,14,15,16,17);2-7H,12H2,1H3,(H,13,15)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
PEAOTGMAUFSVOA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C23H25ClN8O3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
81247-66-7
metakelfin
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
529.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
528.1458856 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
528.1458856 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
193 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
619
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusPyrimethamine mixture with sulfalenehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0081247667ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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.html
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