ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate

C14H18FNO5S — CID 167964408

IUPACethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate
SMILESCCNC(=O)CCS(=O)(=O)c1ccc(C(=O)OCC)cc1F
InChIInChI=1S/C14H18FNO5S/c1-3-16-13(17)7-8-22(19,20)12-6-5-10(9-11(12)15)14(18)21-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyNHHFSOSDTZGIRI-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.30
Rot. Bonds7

About ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate

ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate (PubChem CID 167964408) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate
PubChem CID167964408
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Nameethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate
SMILESCCNC(=O)CCS(=O)(=O)c1ccc(C(=O)OCC)cc1F
InChIInChI=1S/C14H18FNO5S/c1-3-16-13(17)7-8-22(19,20)12-6-5-10(9-11(12)15)14(18)21-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyNHHFSOSDTZGIRI-UHFFFAOYSA-N
XLogP1.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 154872418
ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
CID 43423779
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
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ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate
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CID 165450254

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate?
The IUPAC name of ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate (CID 167964408) is ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate is CCNC(=O)CCS(=O)(=O)c1ccc(C(=O)OCC)cc1F.
What is the InChIKey of ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate?
The InChIKey is NHHFSOSDTZGIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-3-16-13(17)7-8-22(19,20)12-6-5-10(9-11(12)15)14(18)21-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate?
ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate has a molecular weight of 331.37 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate is sourced from PubChem (CID 167964408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).