[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C19H17BrFNO6S — CID 4254980

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrFNO6S/c20-15-4-1-13(2-5-15)17(23)12-28-19(24)14-3-6-16(21)18(11-14)29(25,26)22-7-9-27-10-8-22/h1-6,11H,7-10,12H2
InChIKeyLWQDCWTWPZSICR-UHFFFAOYSA-N
MW486.32 g/mol
LogP2.65
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4254980) has the molecular formula C19H17BrFNO6S and a molecular weight of 486.32 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4254980
Molecular FormulaC19H17BrFNO6S
Molecular Weight486.32 g/mol
Exact Mass484.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrFNO6S/c20-15-4-1-13(2-5-15)17(23)12-28-19(24)14-3-6-16(21)18(11-14)29(25,26)22-7-9-27-10-8-22/h1-6,11H,7-10,12H2
InChIKeyLWQDCWTWPZSICR-UHFFFAOYSA-N
XLogP2.65
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 4623868
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
(3-Fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2684559
(2-Oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2346628
Phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
[2-[Benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2357511
[2-(Azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2382365
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3550053
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 4638117
(4-Bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 4254980) is [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is LWQDCWTWPZSICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO6S/c20-15-4-1-13(2-5-15)17(23)12-28-19(24)14-3-6-16(21)18(11-14)29(25,26)22-7-9-27-10-8-22/h1-6,11H,7-10,12H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 486.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4254980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).