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

C16H22F3NO4S — CID 168898969

IUPACN-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide
SMILESCCN(C(c1ccc(OC)cc1)C(F)(F)F)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C16H22F3NO4S/c1-3-20(25(21,22)14-8-10-24-11-9-14)15(16(17,18)19)12-4-6-13(23-2)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3
InChIKeyWESXVBKOPGBOSH-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.13
Rot. Bonds6

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

N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide (PubChem CID 168898969) has the molecular formula C16H22F3NO4S and a molecular weight of 381.42 g/mol. Its IUPAC name is N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide
PubChem CID168898969
Molecular FormulaC16H22F3NO4S
Molecular Weight381.42 g/mol
Exact Mass381.12
IUPAC NameN-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide
SMILESCCN(C(c1ccc(OC)cc1)C(F)(F)F)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C16H22F3NO4S/c1-3-20(25(21,22)14-8-10-24-11-9-14)15(16(17,18)19)12-4-6-13(23-2)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3
InChIKeyWESXVBKOPGBOSH-UHFFFAOYSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide?
The IUPAC name of N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide (CID 168898969) is N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide.
What is the SMILES notation for N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide?
The canonical SMILES for N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide is CCN(C(c1ccc(OC)cc1)C(F)(F)F)S(=O)(=O)C1CCOCC1.
What is the InChIKey of N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide?
The InChIKey is WESXVBKOPGBOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO4S/c1-3-20(25(21,22)14-8-10-24-11-9-14)15(16(17,18)19)12-4-6-13(23-2)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3.
What are the key properties of N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide?
N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide has a molecular weight of 381.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide is sourced from PubChem (CID 168898969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).