[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C21H22F2N2O6S — CID 16521425

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H22F2N2O6S/c1-24(13-15-2-5-17(22)6-3-15)20(26)14-31-21(27)16-4-7-18(23)19(12-16)32(28,29)25-8-10-30-11-9-25/h2-7,12H,8-11,13-14H2,1H3
InChIKeyOEEKXDMVFFUMON-UHFFFAOYSA-N
MW468.48 g/mol
LogP1.80
Rot. Bonds7

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521425) has the molecular formula C21H22F2N2O6S and a molecular weight of 468.48 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521425
Molecular FormulaC21H22F2N2O6S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H22F2N2O6S/c1-24(13-15-2-5-17(22)6-3-15)20(26)14-31-21(27)16-4-7-18(23)19(12-16)32(28,29)25-8-10-30-11-9-25/h2-7,12H,8-11,13-14H2,1H3
InChIKeyOEEKXDMVFFUMON-UHFFFAOYSA-N
XLogP1.80
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521963
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42979506
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3671172
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3667675
N-[(4-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonylbenzamide
CID 8502036
(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7970340
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521443

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 16521425) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is CN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is OEEKXDMVFFUMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O6S/c1-24(13-15-2-5-17(22)6-3-15)20(26)14-31-21(27)16-4-7-18(23)19(12-16)32(28,29)25-8-10-30-11-9-25/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 468.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).