2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide

C21H19F3N2O4S — CID 10275802

IUPAC2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESCOc1ccccc1Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O4S/c1-29-19-9-2-3-10-20(19)30-18-8-4-7-17(12-18)26(14-16-6-5-11-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3
InChIKeyGJWZEUKWBMFOAA-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.78
Rot. Bonds8

About 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide

2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide (PubChem CID 10275802) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
PubChem CID10275802
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESCOc1ccccc1Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O4S/c1-29-19-9-2-3-10-20(19)30-18-8-4-7-17(12-18)26(14-16-6-5-11-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3
InChIKeyGJWZEUKWBMFOAA-UHFFFAOYSA-N
XLogP4.78
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-Trifluoro-N-(4-(2-methoxyphenoxy)phenyl)-N-(3-pyridinylmethyl)ethanesulfonamide
CID 9825084
2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 11362035
cyPPTS
CID 44335556
2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11531912
2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11669641
2,2,2-Trifluoro-ethanesulfonic acid pyridin-3-ylmethyl-(3-trifluoromethoxy-phenyl)-amide
CID 23521659
2,2,2-Trifluoro-ethanesulfonic acid (3-benzyloxy-phenyl)-pyridin-3-ylmethyl-amide
CID 23521692
Ethanesulfonic acid (3-benzyloxy-phenyl)-pyridin-3-ylmethyl-amide
CID 23521693
2,2,2-Trifluoro-ethanesulfonic acid (3-cyclobutoxy-phenyl)-pyridin-3-ylmethyl-amide
CID 23521697
Ethanesulfonic acid (3-phenoxymethyl-phenyl)-pyridin-3-ylmethyl-amide
CID 23521708
Ethanesulfonic acid (3-phenoxy-phenyl)-pyridin-3-ylmethyl-amide
CID 23521709
2,2,2-Trifluoro-ethanesulfonic acid pyridin-3-ylmethyl-[3-(2,2,2-trifluoro-ethoxy)-phenyl]-amide
CID 44335501

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide (CID 10275802) is 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide is COc1ccccc1Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The InChIKey is GJWZEUKWBMFOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-29-19-9-2-3-10-20(19)30-18-8-4-7-17(12-18)26(14-16-6-5-11-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide?
2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide has a molecular weight of 452.45 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 10275802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).