2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid

C12H14FNO4S — CID 113371906

IUPAC2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid
SMILESCCCNC(=O)CS(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H14FNO4S/c1-2-5-14-11(15)7-19(18)8-3-4-10(13)9(6-8)12(16)17/h3-4,6H,2,5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyGNMSTVKFYGVDIW-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.16
Rot. Bonds6

About 2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid

2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid (PubChem CID 113371906) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid
PubChem CID113371906
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid
SMILESCCCNC(=O)CS(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H14FNO4S/c1-2-5-14-11(15)7-19(18)8-3-4-10(13)9(6-8)12(16)17/h3-4,6H,2,5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyGNMSTVKFYGVDIW-UHFFFAOYSA-N
XLogP1.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(2-fluorophenyl)methylsulfinyl]-N-propylacetamide
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2-fluoro-5-(4-methylcyclohexyl)sulfinylbenzoic acid
CID 113371905
2-(4-fluorophenyl)sulfinyl-N-(3-methoxypropyl)acetamide
CID 63792276
5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid
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2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid
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5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid?
The IUPAC name of 2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid (CID 113371906) is 2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid is CCCNC(=O)CS(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid?
The InChIKey is GNMSTVKFYGVDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-2-5-14-11(15)7-19(18)8-3-4-10(13)9(6-8)12(16)17/h3-4,6H,2,5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid?
2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid is sourced from PubChem (CID 113371906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).