N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide

C14H17F4NO3S — CID 168898494

IUPACN-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide
SMILESCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C14H17F4NO3S/c1-19(23(20,21)12-6-8-22-9-7-12)13(14(16,17)18)10-2-4-11(15)5-3-10/h2-5,12-13H,6-9H2,1H3
InChIKeyHYQJDAGGGUJSJO-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.87
Rot. Bonds4

About N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide

N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide (PubChem CID 168898494) has the molecular formula C14H17F4NO3S and a molecular weight of 355.35 g/mol. Its IUPAC name is N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide
PubChem CID168898494
Molecular FormulaC14H17F4NO3S
Molecular Weight355.35 g/mol
Exact Mass355.09
IUPAC NameN-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide
SMILESCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C14H17F4NO3S/c1-19(23(20,21)12-6-8-22-9-7-12)13(14(16,17)18)10-2-4-11(15)5-3-10/h2-5,12-13H,6-9H2,1H3
InChIKeyHYQJDAGGGUJSJO-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide?
The IUPAC name of N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide (CID 168898494) is N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide.
What is the SMILES notation for N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide?
The canonical SMILES for N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide is CN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)C1CCOCC1.
What is the InChIKey of N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide?
The InChIKey is HYQJDAGGGUJSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO3S/c1-19(23(20,21)12-6-8-22-9-7-12)13(14(16,17)18)10-2-4-11(15)5-3-10/h2-5,12-13H,6-9H2,1H3.
What are the key properties of N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide?
N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide has a molecular weight of 355.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]oxane-4-sulfonamide is sourced from PubChem (CID 168898494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).