2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

C19H16F3N3O3S — CID 11560886

IUPAC2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)13-29(26,27)25(12-15-10-23-14-24-11-15)16-6-8-18(9-7-16)28-17-4-2-1-3-5-17/h1-11,14H,12-13H2
InChIKeyBLOILAORYIVJSE-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.17
Rot. Bonds7

About 2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (PubChem CID 11560886) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
PubChem CID11560886
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)13-29(26,27)25(12-15-10-23-14-24-11-15)16-6-8-18(9-7-16)28-17-4-2-1-3-5-17/h1-11,14H,12-13H2
InChIKeyBLOILAORYIVJSE-UHFFFAOYSA-N
XLogP4.17
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 10093408
2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11531912
2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11568407
2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11582941
2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11669641
N-[3-(cyclopentyloxy)phenyl]-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11704365
N,N'-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 1099108
US10450297, Example 280
CID 57584679
2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)-N-[3-[2-(trifluoromethyl)phenoxy]phenyl]ethanesulfonamide
CID 44395018
3-[[5-Cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 44532692
2-N-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidine-2,4-diamine
CID 70691560
2-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-2,4-diamine
CID 70693648

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (CID 11560886) is 2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The InChIKey is BLOILAORYIVJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c20-19(21,22)13-29(26,27)25(12-15-10-23-14-24-11-15)16-6-8-18(9-7-16)28-17-4-2-1-3-5-17/h1-11,14H,12-13H2.
What are the key properties of 2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide has a molecular weight of 423.42 g/mol, XLogP of 4.17, 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-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 11560886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).