4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine

C16H24FNO3S — CID 68552145

IUPAC4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine
SMILESCc1c(OCCCC2CCNCC2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C16H24FNO3S/c1-12-14(5-6-15(16(12)17)22(2,19)20)21-11-3-4-13-7-9-18-10-8-13/h5-6,13,18H,3-4,7-11H2,1-2H3
InChIKeyZGNPMXBUBFDXPQ-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.70
Rot. Bonds6

About 4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine

4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine (PubChem CID 68552145) has the molecular formula C16H24FNO3S and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine.

Molecular Properties

Compound Name4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine
PubChem CID68552145
Molecular FormulaC16H24FNO3S
Molecular Weight329.44 g/mol
Exact Mass329.15
IUPAC Name4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine
SMILESCc1c(OCCCC2CCNCC2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C16H24FNO3S/c1-12-14(5-6-15(16(12)17)22(2,19)20)21-11-3-4-13-7-9-18-10-8-13/h5-6,13,18H,3-4,7-11H2,1-2H3
InChIKeyZGNPMXBUBFDXPQ-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine?
The IUPAC name of 4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine (CID 68552145) is 4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine.
What is the SMILES notation for 4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine?
The canonical SMILES for 4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine is Cc1c(OCCCC2CCNCC2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of 4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine?
The InChIKey is ZGNPMXBUBFDXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3S/c1-12-14(5-6-15(16(12)17)22(2,19)20)21-11-3-4-13-7-9-18-10-8-13/h5-6,13,18H,3-4,7-11H2,1-2H3.
What are the key properties of 4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine?
4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine has a molecular weight of 329.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine is sourced from PubChem (CID 68552145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).