3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate

C23H23FN2O5S — CID 89322922

IUPAC3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate
SMILESC=C(c1ccc(F)cc1)c1ccc(=O)n(-c2ccc(OCCCOS(C)(=O)=O)cc2)c1N
InChIInChI=1S/C23H23FN2O5S/c1-16(17-4-6-18(24)7-5-17)21-12-13-22(27)26(23(21)25)19-8-10-20(11-9-19)30-14-3-15-31-32(2,28)29/h4-13H,1,3,14-15,25H2,2H3
InChIKeySLPCNLSKLOVZKR-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.37
Rot. Bonds9

About 3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate

3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate (PubChem CID 89322922) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate
PubChem CID89322922
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate
SMILESC=C(c1ccc(F)cc1)c1ccc(=O)n(-c2ccc(OCCCOS(C)(=O)=O)cc2)c1N
InChIInChI=1S/C23H23FN2O5S/c1-16(17-4-6-18(24)7-5-17)21-12-13-22(27)26(23(21)25)19-8-10-20(11-9-19)30-14-3-15-31-32(2,28)29/h4-13H,1,3,14-15,25H2,2H3
InChIKeySLPCNLSKLOVZKR-UHFFFAOYSA-N
XLogP3.37
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-amino-3-[1-(4-fluorophenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl methanesulfonate
CID 89322891
2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 46829137
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
6-amino-5-(4-fluorobenzoyl)-1-[3-(hydroxymethyl)phenyl]pyridin-2-one
CID 11660092
2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethyl methanesulfonate
CID 91464018
6-amino-1-(4-amino-3,5-difluorophenyl)-5-(4-fluorobenzoyl)pyridin-2-one
CID 11639055
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
4-fluoroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid
CID 70364000
3-(2,4-difluorophenyl)propyl methanesulfonate
CID 58020486
3-(4-fluorophenoxy)propyl carbamate
CID 154235028
dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
CID 90518567
4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline
CID 43444223

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate?
The IUPAC name of 3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate (CID 89322922) is 3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate?
The canonical SMILES for 3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate is C=C(c1ccc(F)cc1)c1ccc(=O)n(-c2ccc(OCCCOS(C)(=O)=O)cc2)c1N.
What is the InChIKey of 3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate?
The InChIKey is SLPCNLSKLOVZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-16(17-4-6-18(24)7-5-17)21-12-13-22(27)26(23(21)25)19-8-10-20(11-9-19)30-14-3-15-31-32(2,28)29/h4-13H,1,3,14-15,25H2,2H3.
What are the key properties of 3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate?
3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate has a molecular weight of 458.51 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-3-[1-(4-fluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenoxy]propyl methanesulfonate is sourced from PubChem (CID 89322922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).