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

C11H15FN2O4S — CID 61498116

IUPACethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C11H15FN2O4S/c1-3-18-11(15)7(2)14-19(16,17)8-4-5-9(12)10(13)6-8/h4-7,14H,3,13H2,1-2H3
InChIKeyBZDNXBXCEVXAHJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.64
Rot. Bonds5

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

ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 61498116) has the molecular formula C11H15FN2O4S and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID61498116
Molecular FormulaC11H15FN2O4S
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Nameethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C11H15FN2O4S/c1-3-18-11(15)7(2)14-19(16,17)8-4-5-9(12)10(13)6-8/h4-7,14H,3,13H2,1-2H3
InChIKeyBZDNXBXCEVXAHJ-UHFFFAOYSA-N
XLogP0.64
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]propanoate
CID 82844635
3-amino-N-(3-ethylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 63841716
ethyl 2-[(2-amino-4-methylphenyl)sulfonylamino]propanoate
CID 61498584
ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
CID 106833128
ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate
CID 61498508
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate
CID 54959326
ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 107327014
ethyl 2-[[3-(1-aminopropyl)phenyl]sulfonylamino]propanoate
CID 61499264
3-amino-N-(1-cyclopropylbutan-2-yl)-4-fluorobenzenesulfonamide
CID 63996811
ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 79588437
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate (CID 61498116) is ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate is CCOC(=O)C(C)NS(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is BZDNXBXCEVXAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S/c1-3-18-11(15)7(2)14-19(16,17)8-4-5-9(12)10(13)6-8/h4-7,14H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate?
ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 290.32 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 61498116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).