2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C22H27NO4S — CID 55661331

IUPAC2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H27NO4S/c1-22(2,3)18-9-5-6-10-20(18)27-15-21(24)23-13-7-8-16-14-17(28(4,25)26)11-12-19(16)23/h5-6,9-12,14H,7-8,13,15H2,1-4H3
InChIKeyQBXCSNPFBNFHMU-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.75
Rot. Bonds4

About 2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 55661331) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID55661331
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H27NO4S/c1-22(2,3)18-9-5-6-10-20(18)27-15-21(24)23-13-7-8-16-14-17(28(4,25)26)11-12-19(16)23/h5-6,9-12,14H,7-8,13,15H2,1-4H3
InChIKeyQBXCSNPFBNFHMU-UHFFFAOYSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55661300
1-[2-(2-ethoxyphenoxy)acetyl]-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435322
1-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 55614499
2-(2-tert-butyl-4-methylphenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 3285362
1-[2-(2-chlorophenoxy)acetyl]-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435199
2-(2-bromophenoxy)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 41163763
1-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(2-fluorophenoxy)ethanone
CID 110714230
2-ethoxy-N-[4-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]benzamide
CID 55873308
N,N-dimethyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17442791
2-(2,3-dichlorophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526023
1-[2-(2-bromophenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 55448423
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 55661378

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 55661331) is 2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CC(C)(C)c1ccccc1OCC(=O)N1CCCc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is QBXCSNPFBNFHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-22(2,3)18-9-5-6-10-20(18)27-15-21(24)23-13-7-8-16-14-17(28(4,25)26)11-12-19(16)23/h5-6,9-12,14H,7-8,13,15H2,1-4H3.
What are the key properties of 2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 401.53 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylphenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 55661331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).