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

C22H25FN2O6S — CID 4845870

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H25FN2O6S/c1-16-2-5-18(14-20(16)32(28,29)25-10-12-30-13-11-25)22(27)31-15-21(26)24-9-8-17-3-6-19(23)7-4-17/h2-7,14H,8-13,15H2,1H3,(H,24,26)
InChIKeyUGDUEYUXLLQXMS-UHFFFAOYSA-N
MW464.52 g/mol
LogP1.67
Rot. Bonds8

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

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4845870) has the molecular formula C22H25FN2O6S and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4845870
Molecular FormulaC22H25FN2O6S
Molecular Weight464.52 g/mol
Exact Mass464.14
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H25FN2O6S/c1-16-2-5-18(14-20(16)32(28,29)25-10-12-30-13-11-25)22(27)31-15-21(26)24-9-8-17-3-6-19(23)7-4-17/h2-7,14H,8-13,15H2,1H3,(H,24,26)
InChIKeyUGDUEYUXLLQXMS-UHFFFAOYSA-N
XLogP1.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2417547
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2417632

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 4845870) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is UGDUEYUXLLQXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O6S/c1-16-2-5-18(14-20(16)32(28,29)25-10-12-30-13-11-25)22(27)31-15-21(26)24-9-8-17-3-6-19(23)7-4-17/h2-7,14H,8-13,15H2,1H3,(H,24,26).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 464.52 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4845870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).