3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide

C18H18F3NO4S — CID 90534766

IUPAC3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)14-8-6-13(7-9-14)16(23)12-22-17(24)10-11-27(25,26)15-4-2-1-3-5-15/h1-9,16,23H,10-12H2,(H,22,24)
InChIKeyNQLLZNFPHUDRLZ-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.72
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide

3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide (PubChem CID 90534766) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
PubChem CID90534766
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)14-8-6-13(7-9-14)16(23)12-22-17(24)10-11-27(25,26)15-4-2-1-3-5-15/h1-9,16,23H,10-12H2,(H,22,24)
InChIKeyNQLLZNFPHUDRLZ-UHFFFAOYSA-N
XLogP2.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclohexyl]acetamide
CID 123193754
4-ethylsulfonyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51098754
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 56765460
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-2-(4-(isopropylsulfonyl)phenyl)acetamide
CID 56765470
N-(2-([1,1'-biphenyl]-4-yl)-2-hydroxypropyl)-2-((4-fluorophenyl)thio)acetamide
CID 71781824
3-(phenylthio)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
CID 71781979
2-(cyclopentylthio)-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)acetamide
CID 71806359
2-((difluoromethyl)sulfonyl)-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)benzamide
CID 76147782
3-(benzenesulfonyl)-N-[2-(2-fluorophenyl)-2-methoxypropyl]propanamide
CID 90599180
N-[(R)-2-hydroxy-2-[p-(trifluoromethyl)phenyl]ethyl][p-(isopropylthio)phenyl]acetamide
CID 95368215
Sch 25393
CID 3085939
(2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide
CID 134917517

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide (CID 90534766) is 3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)NCC(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The InChIKey is NQLLZNFPHUDRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c19-18(20,21)14-8-6-13(7-9-14)16(23)12-22-17(24)10-11-27(25,26)15-4-2-1-3-5-15/h1-9,16,23H,10-12H2,(H,22,24).
What are the key properties of 3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide has a molecular weight of 401.41 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 90534766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).