[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate

C21H21F3N2O6S — CID 16521687

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O6S/c1-14(19(27)25-17-6-3-5-16(13-17)21(22,23)24)32-20(28)15-4-2-7-18(12-15)33(29,30)26-8-10-31-11-9-26/h2-7,12-14H,8-11H2,1H3,(H,25,27)
InChIKeyWVXCLLLOIZKDQF-UHFFFAOYSA-N
MW486.47 g/mol
LogP2.91
Rot. Bonds6

About [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521687) has the molecular formula C21H21F3N2O6S and a molecular weight of 486.47 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521687
Molecular FormulaC21H21F3N2O6S
Molecular Weight486.47 g/mol
Exact Mass486.11
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O6S/c1-14(19(27)25-17-6-3-5-16(13-17)21(22,23)24)32-20(28)15-4-2-7-18(12-15)33(29,30)26-8-10-31-11-9-26/h2-7,12-14H,8-11H2,1H3,(H,25,27)
InChIKeyWVXCLLLOIZKDQF-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
N-(3-morpholin-4-ylsulfonylphenyl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 4883284
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26005872
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854118
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 5029148
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699481
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[(1R)-2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 4-(trifluoromethyl)benzoate
CID 98387255
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313585
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545677
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate (CID 16521687) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is WVXCLLLOIZKDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O6S/c1-14(19(27)25-17-6-3-5-16(13-17)21(22,23)24)32-20(28)15-4-2-7-18(12-15)33(29,30)26-8-10-31-11-9-26/h2-7,12-14H,8-11H2,1H3,(H,25,27).
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 486.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).