(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C20H20FNO6S — CID 16578086

IUPAC(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccccc1
InChIInChI=1S/C20H20FNO6S/c1-14(19(23)15-5-3-2-4-6-15)28-20(24)16-7-8-17(21)18(13-16)29(25,26)22-9-11-27-12-10-22/h2-8,13-14H,9-12H2,1H3
InChIKeySJUHINVCZNAUGA-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.27
Rot. Bonds6

About (1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16578086) has the molecular formula C20H20FNO6S and a molecular weight of 421.45 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16578086
Molecular FormulaC20H20FNO6S
Molecular Weight421.45 g/mol
Exact Mass421.10
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccccc1
InChIInChI=1S/C20H20FNO6S/c1-14(19(23)15-5-3-2-4-6-15)28-20(24)16-7-8-17(21)18(13-16)29(25,26)22-9-11-27-12-10-22/h2-8,13-14H,9-12H2,1H3
InChIKeySJUHINVCZNAUGA-UHFFFAOYSA-N
XLogP2.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7694523
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 43031541
[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42900621
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42972405
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184
(1-methoxy-1-oxopropan-2-yl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568784
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 40613858
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16560169
4-fluoro-N'-[2-(2-fluorophenoxy)propanoyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24816759
(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
CID 55375913

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 16578086) is (1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is CC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is SJUHINVCZNAUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO6S/c1-14(19(23)15-5-3-2-4-6-15)28-20(24)16-7-8-17(21)18(13-16)29(25,26)22-9-11-27-12-10-22/h2-8,13-14H,9-12H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 421.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16578086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).