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

C22H29FO4S — CID 146826577

IUPAC1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone
SMILESCCc1cc(C(=O)CS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29FO4S/c1-3-17-7-18(20(24)12-28(2,25)26)19(23)8-21(17)27-13-22-9-14-4-15(10-22)6-16(5-14)11-22/h7-8,14-16H,3-6,9-13H2,1-2H3
InChIKeySDBXQCNGZVGZQN-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.21
Rot. Bonds7

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

1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone (PubChem CID 146826577) has the molecular formula C22H29FO4S and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone
PubChem CID146826577
Molecular FormulaC22H29FO4S
Molecular Weight408.54 g/mol
Exact Mass408.18
IUPAC Name1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone
SMILESCCc1cc(C(=O)CS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29FO4S/c1-3-17-7-18(20(24)12-28(2,25)26)19(23)8-21(17)27-13-22-9-14-4-15(10-22)6-16(5-14)11-22/h7-8,14-16H,3-6,9-13H2,1-2H3
InChIKeySDBXQCNGZVGZQN-UHFFFAOYSA-N
XLogP4.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 90016420
4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 90016504
4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
CID 90016060
4-(adamantan-1-ylmethoxy)-5-cyclopropyl-2-fluoro-N-((2-methoxyethyl)sulfonyl)benzamide
CID 86702902
5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
CID 90016133
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide
CID 90016186
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(2-ethoxyethylsulfonyl)-2-fluorobenzamide
CID 90016418
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide
CID 90031843
1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-2-cyclopropylmethanesulfonyl-ethanone
CID 10594959
(E)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 57398626
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone
CID 10566777
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfonylethanone
CID 10805931

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone (CID 146826577) is 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone is CCc1cc(C(=O)CS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone?
The InChIKey is SDBXQCNGZVGZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO4S/c1-3-17-7-18(20(24)12-28(2,25)26)19(23)8-21(17)27-13-22-9-14-4-15(10-22)6-16(5-14)11-22/h7-8,14-16H,3-6,9-13H2,1-2H3.
What are the key properties of 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone?
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone has a molecular weight of 408.54 g/mol, XLogP of 4.21, 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-ethyl-2-fluorophenyl]-2-methylsulfonylethanone is sourced from PubChem (CID 146826577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).