ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate

C11H14BrFN2O4S — CID 106491697

IUPACethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C11H14BrFN2O4S/c1-2-19-11(16)3-4-15-20(17,18)10-5-7(12)8(13)6-9(10)14/h5-6,15H,2-4,14H2,1H3
InChIKeyHPNQSHYOZBYZQT-UHFFFAOYSA-N
MW369.21 g/mol
LogP1.40
Rot. Bonds6

About ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate

ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 106491697) has the molecular formula C11H14BrFN2O4S and a molecular weight of 369.21 g/mol. Its IUPAC name is ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID106491697
Molecular FormulaC11H14BrFN2O4S
Molecular Weight369.21 g/mol
Exact Mass367.98
IUPAC Nameethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C11H14BrFN2O4S/c1-2-19-11(16)3-4-15-20(17,18)10-5-7(12)8(13)6-9(10)14/h5-6,15H,2-4,14H2,1H3
InChIKeyHPNQSHYOZBYZQT-UHFFFAOYSA-N
XLogP1.40
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)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

Related Compounds

ethyl 3-[(2,5-dibromophenyl)sulfonylamino]propanoate
CID 60643187
2-amino-5-bromo-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]benzenesulfonamide
CID 106308613
ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate
CID 79901838
2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 106491434
2-amino-5-bromo-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 106491580
2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 106308718
ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate
CID 3787204
2-amino-5-bromo-4-fluoro-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 106491894
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491644
2-amino-5-bromo-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864446
2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 106491931

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate (CID 106491697) is ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is HPNQSHYOZBYZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O4S/c1-2-19-11(16)3-4-15-20(17,18)10-5-7(12)8(13)6-9(10)14/h5-6,15H,2-4,14H2,1H3.
What are the key properties of ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate?
ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 369.21 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 106491697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).