1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone

C23H28F3NO4S — CID 147044257

IUPAC1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)N1CCC1)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)c1
InChIInChI=1S/C23H28F3NO4S/c24-23(25,26)19-9-18(20(28)13-32(29,30)27-4-1-5-27)2-3-21(19)31-14-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-3,9,15-17H,1,4-8,10-14H2
InChIKeyBABAYEABQWFJSD-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.52
Rot. Bonds7

About 1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone

1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone (PubChem CID 147044257) has the molecular formula C23H28F3NO4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone
PubChem CID147044257
Molecular FormulaC23H28F3NO4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)N1CCC1)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)c1
InChIInChI=1S/C23H28F3NO4S/c24-23(25,26)19-9-18(20(28)13-32(29,30)27-4-1-5-27)2-3-21(19)31-14-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-3,9,15-17H,1,4-8,10-14H2
InChIKeyBABAYEABQWFJSD-UHFFFAOYSA-N
XLogP4.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide
CID 90015720
3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate
CID 170686515
4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid
CID 67894611
4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide
CID 90016623
1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate
CID 22639345
1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
CID 149376902
2-(1-adamantylmethoxy)benzenesulfonic acid
CID 87413241
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
N-(1-adamantyl)-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 69082798
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone?
The IUPAC name of 1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone (CID 147044257) is 1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone.
What is the SMILES notation for 1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone?
The canonical SMILES for 1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone is O=C(CS(=O)(=O)N1CCC1)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone?
The InChIKey is BABAYEABQWFJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO4S/c24-23(25,26)19-9-18(20(28)13-32(29,30)27-4-1-5-27)2-3-21(19)31-14-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-3,9,15-17H,1,4-8,10-14H2.
What are the key properties of 1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone?
1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone has a molecular weight of 471.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone is sourced from PubChem (CID 147044257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).