[2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate

C24H25FN2O6S — CID 174724479

IUPAC[2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(OC)cc1CN(C(C)=O)c1cccnc1Oc1ccccc1F
InChIInChI=1S/C24H25FN2O6S/c1-4-14-34(29,30)33-22-12-11-19(31-3)15-18(22)16-27(17(2)28)21-9-7-13-26-24(21)32-23-10-6-5-8-20(23)25/h5-13,15H,4,14,16H2,1-3H3
InChIKeyWTFYKOGRZNYICT-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.69
Rot. Bonds10

About [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate

[2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate (PubChem CID 174724479) has the molecular formula C24H25FN2O6S and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate
PubChem CID174724479
Molecular FormulaC24H25FN2O6S
Molecular Weight488.54 g/mol
Exact Mass488.14
IUPAC Name[2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(OC)cc1CN(C(C)=O)c1cccnc1Oc1ccccc1F
InChIInChI=1S/C24H25FN2O6S/c1-4-14-34(29,30)33-22-12-11-19(31-3)15-18(22)16-27(17(2)28)21-9-7-13-26-24(21)32-23-10-6-5-8-20(23)25/h5-13,15H,4,14,16H2,1-3H3
InChIKeyWTFYKOGRZNYICT-UHFFFAOYSA-N
XLogP4.69
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate with MolForge

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Related Compounds

N-[2-(2-fluorophenoxy)-3-pyridinyl]-N-[[2-(furan-2-ylmethoxy)-5-methoxyphenyl]methyl]acetamide
CID 91567062
N-[2-(4-chloro-2-fluorophenoxy)-3-pyridinyl]-N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]acetamide;N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]-N-[2-(2-fluorophenoxy)-3-pyridinyl]acetamide;N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-iodophenoxy)-3-pyridinyl]acetamide;N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-phenoxy-3-pyridinyl)acetamide
CID 160894769
N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-fluorophenoxy)-3-pyridinyl]acetamide;N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-iodophenoxy)-3-pyridinyl]acetamide;N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-(2-phenoxy-3-pyridinyl)acetamide
CID 159302896
N-[(2-ethoxy-5-methoxyphenyl)methyl]-N-[2-(5-fluorocyclopenta-1,4-dien-1-yl)oxy-3-pyridinyl]acetamide
CID 91408389
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide
CID 44622012
N-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[[5-ethyl-2-(fluoromethoxy)phenyl]methyl]acetamide
CID 70919061
N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 139823912
N-[[2-(fluoromethyl)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide
CID 22556111
N-(5-fluoro-2-phenoxyphenyl)-N-[(5-methoxy-2-phenylmethoxyphenyl)methyl]acetamide
CID 59765851
N-[(2,5-dimethoxyphenyl)methyl]-N-[6-fluoro-2-(4-methylphenoxy)-3-pyridinyl]acetamide
CID 91562091
N-(5-amino-2-phenoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 71470709
N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide
CID 58390523

Frequently Asked Questions

What is the IUPAC name of [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate?
The IUPAC name of [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate (CID 174724479) is [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate.
What is the SMILES notation for [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate?
The canonical SMILES for [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(OC)cc1CN(C(C)=O)c1cccnc1Oc1ccccc1F.
What is the InChIKey of [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate?
The InChIKey is WTFYKOGRZNYICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O6S/c1-4-14-34(29,30)33-22-12-11-19(31-3)15-18(22)16-27(17(2)28)21-9-7-13-26-24(21)32-23-10-6-5-8-20(23)25/h5-13,15H,4,14,16H2,1-3H3.
What are the key properties of [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate?
[2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate has a molecular weight of 488.54 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate is sourced from PubChem (CID 174724479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).