5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid

C12H14FNO5S — CID 43323565

IUPAC5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid
SMILESCCNC(=O)C(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H14FNO5S/c1-3-14-11(15)7(2)20(18,19)8-4-5-10(13)9(6-8)12(16)17/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHSPDGJFPCLBWCK-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.82
Rot. Bonds5

About 5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid

5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid (PubChem CID 43323565) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid
PubChem CID43323565
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid
SMILESCCNC(=O)C(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H14FNO5S/c1-3-14-11(15)7(2)20(18,19)8-4-5-10(13)9(6-8)12(16)17/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHSPDGJFPCLBWCK-UHFFFAOYSA-N
XLogP0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid (CID 43323565) is 5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid is CCNC(=O)C(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is HSPDGJFPCLBWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-3-14-11(15)7(2)20(18,19)8-4-5-10(13)9(6-8)12(16)17/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid?
5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 303.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 43323565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).