[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

C19H21NO5S — CID 16514558

IUPAC[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-4-14-5-9-16(10-6-14)20-18(21)13(2)25-19(22)15-7-11-17(12-8-15)26(3,23)24/h5-13H,4H2,1-3H3,(H,20,21)
InChIKeyTVJODMXXNOQYFC-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.84
Rot. Bonds6

About [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (PubChem CID 16514558) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
PubChem CID16514558
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-4-14-5-9-16(10-6-14)20-18(21)13(2)25-19(22)15-7-11-17(12-8-15)26(3,23)24/h5-13H,4H2,1-3H3,(H,20,21)
InChIKeyTVJODMXXNOQYFC-UHFFFAOYSA-N
XLogP2.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979150
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744756
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 2108270
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7488811
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2098581
[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 4804277

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (CID 16514558) is [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The canonical SMILES for [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is CCc1ccc(NC(=O)C(C)OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The InChIKey is TVJODMXXNOQYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-4-14-5-9-16(10-6-14)20-18(21)13(2)25-19(22)15-7-11-17(12-8-15)26(3,23)24/h5-13H,4H2,1-3H3,(H,20,21).
What are the key properties of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 16514558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).