2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

C20H18F3N3O3S — CID 11582941

IUPAC2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESCc1ccccc1Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O3S/c1-15-5-2-3-8-19(15)29-18-7-4-6-17(9-18)26(12-16-10-24-14-25-11-16)30(27,28)13-20(21,22)23/h2-11,14H,12-13H2,1H3
InChIKeyYUYULDDKAWEALP-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.48
Rot. Bonds7

About 2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (PubChem CID 11582941) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
PubChem CID11582941
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESCc1ccccc1Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O3S/c1-15-5-2-3-8-19(15)29-18-7-4-6-17(9-18)26(12-16-10-24-14-25-11-16)30(27,28)13-20(21,22)23/h2-11,14H,12-13H2,1H3
InChIKeyYUYULDDKAWEALP-UHFFFAOYSA-N
XLogP4.48
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.48
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-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (CID 11582941) is 2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is Cc1ccccc1Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The InChIKey is YUYULDDKAWEALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-15-5-2-3-8-19(15)29-18-7-4-6-17(9-18)26(12-16-10-24-14-25-11-16)30(27,28)13-20(21,22)23/h2-11,14H,12-13H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide has a molecular weight of 437.44 g/mol, XLogP of 4.48, 7 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-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 11582941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).