1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone

C22H24O3S — CID 162400317

IUPAC1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESCc1ccc(S(=O)(=O)C23CC(CC(=O)c4ccc(C)c(C)c4)(C2)C3)cc1
InChIInChI=1S/C22H24O3S/c1-15-4-8-19(9-5-15)26(24,25)22-12-21(13-22,14-22)11-20(23)18-7-6-16(2)17(3)10-18/h4-10H,11-14H2,1-3H3
InChIKeyAMMPLYVROMWRDH-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.58
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone

1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone (PubChem CID 162400317) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone
PubChem CID162400317
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESCc1ccc(S(=O)(=O)C23CC(CC(=O)c4ccc(C)c(C)c4)(C2)C3)cc1
InChIInChI=1S/C22H24O3S/c1-15-4-8-19(9-5-15)26(24,25)22-12-21(13-22,14-22)11-20(23)18-7-6-16(2)17(3)10-18/h4-10H,11-14H2,1-3H3
InChIKeyAMMPLYVROMWRDH-UHFFFAOYSA-N
XLogP4.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone
CID 162398958
1-(2-chlorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone
CID 162400313
(4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate
CID 162398283
1-(3,4-dimethylphenyl)-3-(4-methylanilino)propan-1-one
CID 94278599
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284
1-(3,4-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]selanylethanone
CID 135086680
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056
2-(1-adamantyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 103805242
2-(1-adamantyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 79987615
N-[2-[[2-(3,4-dimethylphenyl)-2-oxoethyl]amino]ethyl]-4-methylbenzamide
CID 170027016
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone (CID 162400317) is 1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone is Cc1ccc(S(=O)(=O)C23CC(CC(=O)c4ccc(C)c(C)c4)(C2)C3)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone?
The InChIKey is AMMPLYVROMWRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-15-4-8-19(9-5-15)26(24,25)22-12-21(13-22,14-22)11-20(23)18-7-6-16(2)17(3)10-18/h4-10H,11-14H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone?
1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone has a molecular weight of 368.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone is sourced from PubChem (CID 162400317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).