N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide

C16H17F3N2O4S — CID 22087460

IUPACN-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCc1ccc(CCOc2ccc(NS(=O)(=O)C(F)(F)F)c(O)c2)nc1
InChIInChI=1S/C16H17F3N2O4S/c1-2-11-3-4-12(20-10-11)7-8-25-13-5-6-14(15(22)9-13)21-26(23,24)16(17,18)19/h3-6,9-10,21-22H,2,7-8H2,1H3
InChIKeyJTIZKGWBNZGDFE-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.23
Rot. Bonds7

About N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 22087460) has the molecular formula C16H17F3N2O4S and a molecular weight of 390.38 g/mol. Its IUPAC name is N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID22087460
Molecular FormulaC16H17F3N2O4S
Molecular Weight390.38 g/mol
Exact Mass390.09
IUPAC NameN-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCc1ccc(CCOc2ccc(NS(=O)(=O)C(F)(F)F)c(O)c2)nc1
InChIInChI=1S/C16H17F3N2O4S/c1-2-11-3-4-12(20-10-11)7-8-25-13-5-6-14(15(22)9-13)21-26(23,24)16(17,18)19/h3-6,9-10,21-22H,2,7-8H2,1H3
InChIKeyJTIZKGWBNZGDFE-UHFFFAOYSA-N
XLogP3.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide (CID 22087460) is N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide is CCc1ccc(CCOc2ccc(NS(=O)(=O)C(F)(F)F)c(O)c2)nc1.
What is the InChIKey of N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JTIZKGWBNZGDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4S/c1-2-11-3-4-12(20-10-11)7-8-25-13-5-6-14(15(22)9-13)21-26(23,24)16(17,18)19/h3-6,9-10,21-22H,2,7-8H2,1H3.
What are the key properties of N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 390.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 22087460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).