3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid

C13H16FNO5S — CID 146135765

IUPAC3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid
SMILESCS(=O)(=O)CCCC(=O)NCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H16FNO5S/c1-21(19,20)6-2-3-12(16)15-8-10-5-4-9(13(17)18)7-11(10)14/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOZRMQHUVRYSHFF-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.96
Rot. Bonds7

About 3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid

3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid (PubChem CID 146135765) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid
PubChem CID146135765
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid
SMILESCS(=O)(=O)CCCC(=O)NCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H16FNO5S/c1-21(19,20)6-2-3-12(16)15-8-10-5-4-9(13(17)18)7-11(10)14/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOZRMQHUVRYSHFF-UHFFFAOYSA-N
XLogP0.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid (CID 146135765) is 3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid is CS(=O)(=O)CCCC(=O)NCc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid?
The InChIKey is OZRMQHUVRYSHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-21(19,20)6-2-3-12(16)15-8-10-5-4-9(13(17)18)7-11(10)14/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid?
3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid is sourced from PubChem (CID 146135765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).