1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone

C23H28O3S — CID 58144314

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone
SMILESCc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2c1CCC2
InChIInChI=1S/C23H28O3S/c1-16-20(13-12-18-6-5-7-21(16)18)14-22(24)19-10-8-17(9-11-19)15-27(25,26)23(2,3)4/h8-13H,5-7,14-15H2,1-4H3
InChIKeyAXIUAQTXQCLAAB-UHFFFAOYSA-N
MW384.54 g/mol
LogP4.62
Rot. Bonds5

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone (PubChem CID 58144314) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone
PubChem CID58144314
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone
SMILESCc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2c1CCC2
InChIInChI=1S/C23H28O3S/c1-16-20(13-12-18-6-5-7-21(16)18)14-22(24)19-10-8-17(9-11-19)15-27(25,26)23(2,3)4/h8-13H,5-7,14-15H2,1-4H3
InChIKeyAXIUAQTXQCLAAB-UHFFFAOYSA-N
XLogP4.62
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone
CID 58144676
6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one
CID 58144800
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone
CID 58144613
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone
CID 58144720
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone
CID 58143896
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone
CID 58144765
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58145636
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
CID 58144217
3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 58145111
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58144957
1-(4-tert-butylphenyl)-2-[4-(trifluoromethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethanone
CID 147908886
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58143830

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone (CID 58144314) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone is Cc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2c1CCC2.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone?
The InChIKey is AXIUAQTXQCLAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3S/c1-16-20(13-12-18-6-5-7-21(16)18)14-22(24)19-10-8-17(9-11-19)15-27(25,26)23(2,3)4/h8-13H,5-7,14-15H2,1-4H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone has a molecular weight of 384.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone is sourced from PubChem (CID 58144314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).