2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide

C20H22F3NO4S — CID 90498017

IUPAC2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)NCC(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO4S/c1-14(2)29(27,28)17-10-8-15(9-11-17)12-18(25)24-13-19(26,20(21,22)23)16-6-4-3-5-7-16/h3-11,14,26H,12-13H2,1-2H3,(H,24,25)
InChIKeyKUPMBTJJFOQNFZ-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.98
Rot. Bonds7

About 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide

2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide (PubChem CID 90498017) has the molecular formula C20H22F3NO4S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide
PubChem CID90498017
Molecular FormulaC20H22F3NO4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)NCC(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO4S/c1-14(2)29(27,28)17-10-8-15(9-11-17)12-18(25)24-13-19(26,20(21,22)23)16-6-4-3-5-7-16/h3-11,14,26H,12-13H2,1-2H3,(H,24,25)
InChIKeyKUPMBTJJFOQNFZ-UHFFFAOYSA-N
XLogP2.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide with MolForge

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Related Compounds

2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone
CID 118217560
US11078186, Example 88
CID 147958057
US11078186, Example 90
CID 149393643
US11078186, Example 92
CID 149393644
US11078186, Example 89
CID 153313923
US11078186, Example 138
CID 153313947
Rac-2-(2-(4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)phenyl)acetamide
CID 52941329
4-ethylsulfonyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51098754
2-(methylthio)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 56764210
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-2-(4-(isopropylsulfonyl)phenyl)acetamide
CID 56765470
2-(thiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide
CID 71781968
3-(phenylthio)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
CID 71781979

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide (CID 90498017) is 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide is CC(C)S(=O)(=O)c1ccc(CC(=O)NCC(O)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide?
The InChIKey is KUPMBTJJFOQNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4S/c1-14(2)29(27,28)17-10-8-15(9-11-17)12-18(25)24-13-19(26,20(21,22)23)16-6-4-3-5-7-16/h3-11,14,26H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide?
2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide has a molecular weight of 429.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide is sourced from PubChem (CID 90498017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).