1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone

C20H26O3S — CID 136535958

IUPAC1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C20H26O3S/c1-13-3-4-18(5-14(13)2)24(22,23)12-19(21)20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17H,6-12H2,1-2H3
InChIKeyBOVVECADJGFSIS-UHFFFAOYSA-N
MW346.49 g/mol
LogP3.86
Rot. Bonds4

About 1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone

1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone (PubChem CID 136535958) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone
PubChem CID136535958
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C20H26O3S/c1-13-3-4-18(5-14(13)2)24(22,23)12-19(21)20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17H,6-12H2,1-2H3
InChIKeyBOVVECADJGFSIS-UHFFFAOYSA-N
XLogP3.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 98688989
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
N-(1-adamantyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 4009443
2-(3,4-dimethylphenyl)sulfonyl-N-propylacetamide
CID 47218356
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41135456
1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone
CID 64641563
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25044124
1-(1-adamantyl)-2-(3-methylphenyl)ethanone
CID 62389784
N-[2-(1-adamantyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26878686
N-(4-methylphenyl)sulfonyladamantane-1-carboxamide
CID 159904270
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide
CID 18554246

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone?
The IUPAC name of 1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone (CID 136535958) is 1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone is Cc1ccc(S(=O)(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)cc1C.
What is the InChIKey of 1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone?
The InChIKey is BOVVECADJGFSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-13-3-4-18(5-14(13)2)24(22,23)12-19(21)20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17H,6-12H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone?
1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone has a molecular weight of 346.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone is sourced from PubChem (CID 136535958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).