methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate

C12H15FN2O5S — CID 43618130

IUPACmethyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H15FN2O5S/c1-20-12(17)7-21(18,19)5-4-11(16)15-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyOADAEVNAPKAZSF-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.32
Rot. Bonds6

About methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate

methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate (PubChem CID 43618130) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
PubChem CID43618130
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Namemethyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H15FN2O5S/c1-20-12(17)7-21(18,19)5-4-11(16)15-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyOADAEVNAPKAZSF-UHFFFAOYSA-N
XLogP0.32
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-4-fluorophenyl)-2-(2-methoxyethylsulfonyl)acetamide
CID 43446249
methyl 2-[3-(2-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
CID 43618124
N-(3-amino-4-fluorophenyl)-3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 104560204
N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide
CID 60885575
N-(3-amino-4-fluorophenyl)-4-(2-methylbutan-2-yloxy)butanamide
CID 28995533
N-(3-amino-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 28995368
N-(3-amino-4-fluorophenyl)-3-(dipropylamino)propanamide
CID 16779657
N-(3-amino-4-fluorophenyl)-2-(benzenesulfonyl)acetamide
CID 43444152
N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
CID 60885351
N-(3-amino-4-fluorophenyl)-3-pyridin-2-ylpropanamide
CID 81466595
N-(3-amino-4-fluorophenyl)-3-butan-2-yloxypropanamide
CID 54943572
N-(3-amino-4-fluorophenyl)-2-thiophen-2-ylsulfonylacetamide
CID 43443998

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate?
The IUPAC name of methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate (CID 43618130) is methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate?
The canonical SMILES for methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate is COC(=O)CS(=O)(=O)CCC(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate?
The InChIKey is OADAEVNAPKAZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-20-12(17)7-21(18,19)5-4-11(16)15-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7,14H2,1H3,(H,15,16).
What are the key properties of methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate?
methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate has a molecular weight of 318.33 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate is sourced from PubChem (CID 43618130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).