5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid

C13H17FN2O4S — CID 63293169

IUPAC5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid
SMILESCS(=O)(=O)N1CCN(Cc2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C13H17FN2O4S/c1-21(19,20)16-6-4-15(5-7-16)9-10-2-3-11(14)8-12(10)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeyGQMGOEAWLGROQU-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.60
Rot. Bonds4

About 5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid

5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 63293169) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid
PubChem CID63293169
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid
SMILESCS(=O)(=O)N1CCN(Cc2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C13H17FN2O4S/c1-21(19,20)16-6-4-15(5-7-16)9-10-2-3-11(14)8-12(10)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeyGQMGOEAWLGROQU-UHFFFAOYSA-N
XLogP0.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid (CID 63293169) is 5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid is CS(=O)(=O)N1CCN(Cc2ccc(F)cc2C(=O)O)CC1.
What is the InChIKey of 5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is GQMGOEAWLGROQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-21(19,20)16-6-4-15(5-7-16)9-10-2-3-11(14)8-12(10)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid?
5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 63293169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).