3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one

C20H20F3NO4S — CID 56763891

IUPAC3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)16-8-6-15(7-9-16)18-14-24(11-12-28-18)19(25)10-13-29(26,27)17-4-2-1-3-5-17/h1-9,18H,10-14H2
InChIKeyYQADORHZRVWVIS-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.47
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one

3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one (PubChem CID 56763891) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one
PubChem CID56763891
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)16-8-6-15(7-9-16)18-14-24(11-12-28-18)19(25)10-13-29(26,27)17-4-2-1-3-5-17/h1-9,18H,10-14H2
InChIKeyYQADORHZRVWVIS-UHFFFAOYSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118217656
[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 118217673
[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 118217756
[4-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(oxan-4-yl)methanone
CID 91820658
2-(3-(4-(2-((2,6-Difluorobenzyl)oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl)-3-((4-fluorophenyl)sulfonyl)pyrrolidin-1-yl)-1-morpholinoethanone
CID 118207814
1-[3-(Benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone
CID 118217618
1-[3-(Benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 118217619
3-[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropanenitrile
CID 118217623
1-[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118217625
1-[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methoxyethanone
CID 118217626
1-[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxyethanone
CID 118217627
1-[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118217630

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one (CID 56763891) is 3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
The InChIKey is YQADORHZRVWVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c21-20(22,23)16-8-6-15(7-9-16)18-14-24(11-12-28-18)19(25)10-13-29(26,27)17-4-2-1-3-5-17/h1-9,18H,10-14H2.
What are the key properties of 3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one has a molecular weight of 427.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 56763891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).