methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate

C12H14F3NO4S — CID 61009932

IUPACmethyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO4S/c1-3-16(7-6-10(17)20-2)21(18,19)9-5-4-8(13)11(14)12(9)15/h4-5H,3,6-7H2,1-2H3
InChIKeyOYOAYUVEFQJUFX-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.68
Rot. Bonds6

About methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate

methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate (PubChem CID 61009932) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate
PubChem CID61009932
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Namemethyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO4S/c1-3-16(7-6-10(17)20-2)21(18,19)9-5-4-8(13)11(14)12(9)15/h4-5H,3,6-7H2,1-2H3
InChIKeyOYOAYUVEFQJUFX-UHFFFAOYSA-N
XLogP1.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
CID 51891975
methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate
CID 103989148
methyl 3-[ethyl-(4-propylphenyl)sulfonylamino]propanoate
CID 61009529
methyl 3-[(4-ethoxyphenyl)sulfonyl-ethylamino]propanoate
CID 61011338
methyl 3-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-ethylamino]propanoate
CID 61010503
methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024
3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid
CID 166293268
methyl 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]acetate
CID 54979377
methyl 3-[ethyl(pyridin-3-ylsulfonyl)amino]propanoate
CID 54899558
methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylsulfamoyl]thiophene-2-carboxylate
CID 31070445
methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
CID 116528004
methyl 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoate
CID 62373306

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate (CID 61009932) is methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate is CCN(CCC(=O)OC)S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
The InChIKey is OYOAYUVEFQJUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-3-16(7-6-10(17)20-2)21(18,19)9-5-4-8(13)11(14)12(9)15/h4-5H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate has a molecular weight of 325.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 61009932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).