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

C20H19F2NO5S — CID 41213578

IUPAC[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H19F2NO5S/c1-13(18(24)23-12-4-6-14-5-2-3-7-17(14)23)28-19(25)15-8-10-16(11-9-15)29(26,27)20(21)22/h2-3,5,7-11,13,20H,4,6,12H2,1H3/t13-/m0/s1
InChIKeyKQNPGLWEABYASN-ZDUSSCGKSA-N
MW423.44 g/mol
LogP3.21
Rot. Bonds5

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

[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 41213578) has the molecular formula C20H19F2NO5S and a molecular weight of 423.44 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID41213578
Molecular FormulaC20H19F2NO5S
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H19F2NO5S/c1-13(18(24)23-12-4-6-14-5-2-3-7-17(14)23)28-19(25)15-8-10-16(11-9-15)29(26,27)20(21)22/h2-3,5,7-11,13,20H,4,6,12H2,1H3/t13-/m0/s1
InChIKeyKQNPGLWEABYASN-ZDUSSCGKSA-N
XLogP3.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 46519159
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18157994
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 46797055
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951879
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834867
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27045228
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 51485336
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 41213578) is [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is KQNPGLWEABYASN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19F2NO5S/c1-13(18(24)23-12-4-6-14-5-2-3-7-17(14)23)28-19(25)15-8-10-16(11-9-15)29(26,27)20(21)22/h2-3,5,7-11,13,20H,4,6,12H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 423.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 41213578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).