Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate

C₁₂H₁₇FN₂O₄S — CID 82844557

About Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate

Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate (PubChem CID 82844557) has the molecular formula C₁₂H₁₇FN₂O₄S and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
• PubChem CID: 82844557
• Molecular Formula: C₁₂H₁₇FN₂O₄S
• Molecular Weight: 304.34 g/mol
• Exact Mass: 304.09
• IUPAC Name: ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
• SMILES: CCOC(=O)CN(CC)S(=O)(=O)c1ccc(N)c(F)c1
• InChI: InChI=1S/C12H17FN2O4S/c1-3-15(8-12(16)19-4-2)20(17,18)9-5-6-11(14)10(13)7-9/h5-7H,3-4,8,14H2,1-2H3
• InChIKey: ZTHUUBVZXBATEQ-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.34
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate?

The IUPAC name of Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate (CID 82844557) is ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate.

What is the SMILES notation for Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate?

The canonical SMILES for Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)c1ccc(N)c(F)c1.

What is the InChIKey of Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate?

The InChIKey is ZTHUUBVZXBATEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-3-15(8-12(16)19-4-2)20(17,18)9-5-6-11(14)10(13)7-9/h5-7H,3-4,8,14H2,1-2H3.

What are the key properties of Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate?

Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate has a molecular weight of 304.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 82844557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 82844557 — identifiers, structure, computed properties (public domain)

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