3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine

C16H25FN2O3S — CID 120712446

IUPAC3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C16H25FN2O3S/c1-12-10-14(17)11-13(2)16(12)23(20,21)19-7-4-15(5-8-19)22-9-3-6-18/h10-11,15H,3-9,18H2,1-2H3
InChIKeyUTALFOLBHSJFSR-UHFFFAOYSA-N
MW344.45 g/mol
LogP1.96
Rot. Bonds6

About 3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine

3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine (PubChem CID 120712446) has the molecular formula C16H25FN2O3S and a molecular weight of 344.45 g/mol. Its IUPAC name is 3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
PubChem CID120712446
Molecular FormulaC16H25FN2O3S
Molecular Weight344.45 g/mol
Exact Mass344.16
IUPAC Name3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C16H25FN2O3S/c1-12-10-14(17)11-13(2)16(12)23(20,21)19-7-4-15(5-8-19)22-9-3-6-18/h10-11,15H,3-9,18H2,1-2H3
InChIKeyUTALFOLBHSJFSR-UHFFFAOYSA-N
XLogP1.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.96
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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Related Compounds

3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
4-ethoxy-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine
CID 107326940
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755
[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 107326673
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 79736720
3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992686
3-[1-(3-ethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992847
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine (CID 120712446) is 3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine is Cc1cc(F)cc(C)c1S(=O)(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of 3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The InChIKey is UTALFOLBHSJFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3S/c1-12-10-14(17)11-13(2)16(12)23(20,21)19-7-4-15(5-8-19)22-9-3-6-18/h10-11,15H,3-9,18H2,1-2H3.
What are the key properties of 3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine has a molecular weight of 344.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 120712446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).