2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid

C15H20FNO3S — CID 107913263

IUPAC2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid
SMILESCN1CCCCC1CCS(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C15H20FNO3S/c1-17-8-3-2-4-11(17)7-9-21(20)12-5-6-14(16)13(10-12)15(18)19/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,19)
InChIKeyQGGAFEKKPLKXEK-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.51
Rot. Bonds5

About 2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid

2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid (PubChem CID 107913263) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid
PubChem CID107913263
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid
SMILESCN1CCCCC1CCS(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C15H20FNO3S/c1-17-8-3-2-4-11(17)7-9-21(20)12-5-6-14(16)13(10-12)15(18)19/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,19)
InChIKeyQGGAFEKKPLKXEK-UHFFFAOYSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 107914391
3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 114015315
3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 107914518
2-fluoro-5-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 107880904
2-fluoro-5-(4-methylcyclohexyl)sulfinylbenzoic acid
CID 113371905
3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913268
2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913266
3-(1-methylpiperidin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 110865151
3,4-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 62416863
2-chloro-5-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 62657718
N-(2,6-difluorophenyl)-3-(1-methylpiperidin-2-yl)propanamide
CID 110865271
2-(1-methylpiperidin-2-yl)ethyl 2-amino-4-chlorobenzoate
CID 107913336

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid (CID 107913263) is 2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid is CN1CCCCC1CCS(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid?
The InChIKey is QGGAFEKKPLKXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-17-8-3-2-4-11(17)7-9-21(20)12-5-6-14(16)13(10-12)15(18)19/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid?
2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid has a molecular weight of 313.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid is sourced from PubChem (CID 107913263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).