[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C21H21F2NO6S — CID 42968218

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2)CC(C)O1
InChIInChI=1S/C21H21F2NO6S/c1-13-10-24(11-14(2)30-13)31(27,28)17-6-3-15(4-7-17)21(26)29-12-20(25)16-5-8-18(22)19(23)9-16/h3-9,13-14H,10-12H2,1-2H3
InChIKeyGRUQLLIYMYCAQM-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.80
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 42968218) has the molecular formula C21H21F2NO6S and a molecular weight of 453.46 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID42968218
Molecular FormulaC21H21F2NO6S
Molecular Weight453.46 g/mol
Exact Mass453.11
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2)CC(C)O1
InChIInChI=1S/C21H21F2NO6S/c1-13-10-24(11-14(2)30-13)31(27,28)17-6-3-15(4-7-17)21(26)29-12-20(25)16-5-8-18(22)19(23)9-16/h3-9,13-14H,10-12H2,1-2H3
InChIKeyGRUQLLIYMYCAQM-UHFFFAOYSA-N
XLogP2.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2387912
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55398284
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 40778384
methyl 4-[[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]oxyacetyl]amino]benzoate
CID 42967897
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23848686
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42983147
(4-chlorophenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7900867
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3637698
[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23935542

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 42968218) is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2)CC(C)O1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is GRUQLLIYMYCAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO6S/c1-13-10-24(11-14(2)30-13)31(27,28)17-6-3-15(4-7-17)21(26)29-12-20(25)16-5-8-18(22)19(23)9-16/h3-9,13-14H,10-12H2,1-2H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 453.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 42968218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).