ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate

C12H17FN2O4S — CID 79896222

IUPACethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C12H17FN2O4S/c1-4-19-12(16)8(3)15-20(17,18)11-6-9(14)5-10(13)7(11)2/h5-6,8,15H,4,14H2,1-3H3
InChIKeyWOVDGCVHBCJDIR-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.95
Rot. Bonds5

About ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate

ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate (PubChem CID 79896222) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate
PubChem CID79896222
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Nameethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C12H17FN2O4S/c1-4-19-12(16)8(3)15-20(17,18)11-6-9(14)5-10(13)7(11)2/h5-6,8,15H,4,14H2,1-3H3
InChIKeyWOVDGCVHBCJDIR-UHFFFAOYSA-N
XLogP0.95
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate (CID 79896222) is ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate is CCOC(=O)C(C)NS(=O)(=O)c1cc(N)cc(F)c1C.
What is the InChIKey of ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate?
The InChIKey is WOVDGCVHBCJDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-4-19-12(16)8(3)15-20(17,18)11-6-9(14)5-10(13)7(11)2/h5-6,8,15H,4,14H2,1-3H3.
What are the key properties of ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate?
ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate has a molecular weight of 304.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 79896222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).