2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid

C13H16FNO5S — CID 43323568

IUPAC2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid
SMILESCCCNC(=O)C(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H16FNO5S/c1-3-6-15-12(16)8(2)21(19,20)9-4-5-11(14)10(7-9)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZTQFZPKCICMLER-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.21
Rot. Bonds6

About 2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid

2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid (PubChem CID 43323568) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid
PubChem CID43323568
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid
SMILESCCCNC(=O)C(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H16FNO5S/c1-3-6-15-12(16)8(2)21(19,20)9-4-5-11(14)10(7-9)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZTQFZPKCICMLER-UHFFFAOYSA-N
XLogP1.21
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid (CID 43323568) is 2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid is CCCNC(=O)C(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid?
The InChIKey is ZTQFZPKCICMLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-3-6-15-12(16)8(2)21(19,20)9-4-5-11(14)10(7-9)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid?
2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43323568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).