[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C27H27NO5S — CID 3331319

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1
InChIInChI=1S/C27H27NO5S/c1-3-20-10-12-22(13-11-20)26(29)19(2)33-27(30)23-14-16-24(17-15-23)34(31,32)28-18-6-8-21-7-4-5-9-25(21)28/h4-5,7,9-17,19H,3,6,8,18H2,1-2H3
InChIKeyPUAUFAXPTDDGQZ-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.82
Rot. Bonds7

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 3331319) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID3331319
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1
InChIInChI=1S/C27H27NO5S/c1-3-20-10-12-22(13-11-20)26(29)19(2)33-27(30)23-14-16-24(17-15-23)34(31,32)28-18-6-8-21-7-4-5-9-25(21)28/h4-5,7,9-17,19H,3,6,8,18H2,1-2H3
InChIKeyPUAUFAXPTDDGQZ-UHFFFAOYSA-N
XLogP4.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531627
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2475156
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4655934
cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3487465
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4037193
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2404125
(3-chlorophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531667
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
N-butyl-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methylbenzamide
CID 17470307
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531649

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 3331319) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is CCc1ccc(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is PUAUFAXPTDDGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-3-20-10-12-22(13-11-20)26(29)19(2)33-27(30)23-14-16-24(17-15-23)34(31,32)28-18-6-8-21-7-4-5-9-25(21)28/h4-5,7,9-17,19H,3,6,8,18H2,1-2H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 477.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 3331319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).