[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C21H21F3N2O6S — CID 4137577

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21F3N2O6S/c1-14-6-7-15(12-18(14)33(29,30)26-8-10-31-11-9-26)20(28)32-13-19(27)25-17-5-3-2-4-16(17)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,27)
InChIKeyXDIKKSAWQKNCLC-UHFFFAOYSA-N
MW486.47 g/mol
LogP2.83
Rot. Bonds6

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4137577) has the molecular formula C21H21F3N2O6S and a molecular weight of 486.47 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4137577
Molecular FormulaC21H21F3N2O6S
Molecular Weight486.47 g/mol
Exact Mass486.11
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21F3N2O6S/c1-14-6-7-15(12-18(14)33(29,30)26-8-10-31-11-9-26)20(28)32-13-19(27)25-17-5-3-2-4-16(17)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,27)
InChIKeyXDIKKSAWQKNCLC-UHFFFAOYSA-N
XLogP2.83
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 4137577) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XDIKKSAWQKNCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O6S/c1-14-6-7-15(12-18(14)33(29,30)26-8-10-31-11-9-26)20(28)32-13-19(27)25-17-5-3-2-4-16(17)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,27).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 486.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4137577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).