2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide

C19H17F6NO4S — CID 118395885

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F6NO4S/c1-2-31(29,30)15-9-3-12(4-10-15)11-16(27)26-14-7-5-13(6-8-14)17(28,18(20,21)22)19(23,24)25/h3-10,28H,2,11H2,1H3,(H,26,27)
InChIKeyTYOXUGIRRHOAMB-UHFFFAOYSA-N
MW469.40 g/mol
LogP3.97
Rot. Bonds6

About 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide (PubChem CID 118395885) has the molecular formula C19H17F6NO4S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
PubChem CID118395885
Molecular FormulaC19H17F6NO4S
Molecular Weight469.40 g/mol
Exact Mass469.08
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F6NO4S/c1-2-31(29,30)15-9-3-12(4-10-15)11-16(27)26-14-7-5-13(6-8-14)17(28,18(20,21)22)19(23,24)25/h3-10,28H,2,11H2,1H3,(H,26,27)
InChIKeyTYOXUGIRRHOAMB-UHFFFAOYSA-N
XLogP3.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Azd-0284
CID 129205086
2-(4-ethylsulfonylphenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
CID 138105957
ROR agonist-1
CID 138454290
(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide
CID 162678561
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide
CID 91933909
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide
CID 118395947
US10988445, Example 103
CID 129205095
US10988445, Example 101
CID 129205142
US10988445, Example 601
CID 129205148
US10988445, Example 702
CID 129205164
(1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129205197
US10988445, Example 400
CID 129205204

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide (CID 118395885) is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?
The InChIKey is TYOXUGIRRHOAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO4S/c1-2-31(29,30)15-9-3-12(4-10-15)11-16(27)26-14-7-5-13(6-8-14)17(28,18(20,21)22)19(23,24)25/h3-10,28H,2,11H2,1H3,(H,26,27).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide has a molecular weight of 469.40 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 118395885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).