methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate

C16H14F3NO5S — CID 47062697

IUPACmethyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C16H14F3NO5S/c1-24-14(21)8-9-25-10-2-4-11(5-3-10)26(22,23)20-13-7-6-12(17)15(18)16(13)19/h2-7,20H,8-9H2,1H3
InChIKeyPLCHPIJSJZVZLL-UHFFFAOYSA-N
MW389.35 g/mol
LogP2.85
Rot. Bonds7

About methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate

methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate (PubChem CID 47062697) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate
PubChem CID47062697
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Namemethyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C16H14F3NO5S/c1-24-14(21)8-9-25-10-2-4-11(5-3-10)26(22,23)20-13-7-6-12(17)15(18)16(13)19/h2-7,20H,8-9H2,1H3
InChIKeyPLCHPIJSJZVZLL-UHFFFAOYSA-N
XLogP2.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[(3-methylphenyl)sulfamoyl]phenoxy]propanoate
CID 47062658
methyl 3-[4-(2,3-dihydro-1H-inden-5-ylsulfamoyl)phenoxy]propanoate
CID 47062752
N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 30867560
2-[4-(2-methylpropylsulfamoyl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide
CID 28552672
3,4-dimethoxy-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 3855211
2-(4-ethylphenoxy)-N-(2,3,4-trifluorophenyl)ethanesulfonamide
CID 90518914
methyl 2-[4-[(2-amino-4-methoxyphenyl)sulfamoyl]phenoxy]acetate
CID 51063876
2-[4-(butylsulfamoyl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide
CID 28554061
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857
methyl 2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372369
N-butan-2-yl-4-[(2,3,4-trifluorophenyl)sulfamoyl]benzamide
CID 109059097
4-propoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 9095277

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate?
The IUPAC name of methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate (CID 47062697) is methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate?
The canonical SMILES for methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate is COC(=O)CCOc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate?
The InChIKey is PLCHPIJSJZVZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c1-24-14(21)8-9-25-10-2-4-11(5-3-10)26(22,23)20-13-7-6-12(17)15(18)16(13)19/h2-7,20H,8-9H2,1H3.
What are the key properties of methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate?
methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate has a molecular weight of 389.35 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenoxy]propanoate is sourced from PubChem (CID 47062697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).