1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone

C24H31FO4S — CID 149376902

IUPAC1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H31FO4S/c1-30(27,28)13-22(26)20-8-19(18-3-2-4-18)23(9-21(20)25)29-14-24-10-15-5-16(11-24)7-17(6-15)12-24/h8-9,15-18H,2-7,10-14H2,1H3
InChIKeyYKXDNAJZYFTRSK-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.92
Rot. Bonds7

About 1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone

1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone (PubChem CID 149376902) has the molecular formula C24H31FO4S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
PubChem CID149376902
Molecular FormulaC24H31FO4S
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H31FO4S/c1-30(27,28)13-22(26)20-8-19(18-3-2-4-18)23(9-21(20)25)29-14-24-10-15-5-16(11-24)7-17(6-15)12-24/h8-9,15-18H,2-7,10-14H2,1H3
InChIKeyYKXDNAJZYFTRSK-UHFFFAOYSA-N
XLogP4.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate
CID 153062285
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(1-ethylcyclopropyl)-2-fluorobenzamide
CID 160780008
(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane
CID 159550564
(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione
CID 149098778
4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide
CID 90015720
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 90016435
4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide
CID 86703602
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate
CID 118648878

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone (CID 149376902) is 1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone?
The InChIKey is YKXDNAJZYFTRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FO4S/c1-30(27,28)13-22(26)20-8-19(18-3-2-4-18)23(9-21(20)25)29-14-24-10-15-5-16(11-24)7-17(6-15)12-24/h8-9,15-18H,2-7,10-14H2,1H3.
What are the key properties of 1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone?
1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone has a molecular weight of 434.57 g/mol, XLogP of 4.92, 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)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone is sourced from PubChem (CID 149376902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).