2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide

C21H19F3N2O4S — CID 162640433

IUPAC2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide
SMILES[2H]C([2H])([2H])Oc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3/i1D3
InChIKeyALMACYDZFBMGOR-FIBGUPNXSA-N
MW455.47 g/mol
LogP4.78
Rot. Bonds9

About 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide

2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide (PubChem CID 162640433) has the molecular formula C21H19F3N2O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide
PubChem CID162640433
Molecular FormulaC21H19F3N2O4S
Molecular Weight455.47 g/mol
Exact Mass455.12
IUPAC Name2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide
SMILES[2H]C([2H])([2H])Oc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3/i1D3
InChIKeyALMACYDZFBMGOR-FIBGUPNXSA-N
XLogP4.78
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide (CID 162640433) is 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide is [2H]C([2H])([2H])Oc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide?
The InChIKey is ALMACYDZFBMGOR-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3/i1D3.
What are the key properties of 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide?
2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide has a molecular weight of 455.47 g/mol, XLogP of 4.78, 9 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-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide is sourced from PubChem (CID 162640433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).