[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate

C20H22FNO5S — CID 7623956

IUPAC[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO5S/c1-3-15-4-8-17(9-5-15)22-20(24)14(2)27-19(23)12-13-28(25,26)18-10-6-16(21)7-11-18/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyYNYWNEKNMBFHTA-CQSZACIVSA-N
MW407.46 g/mol
LogP3.12
Rot. Bonds8

About [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 7623956) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID7623956
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO5S/c1-3-15-4-8-17(9-5-15)22-20(24)14(2)27-19(23)12-13-28(25,26)18-10-6-16(21)7-11-18/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyYNYWNEKNMBFHTA-CQSZACIVSA-N
XLogP3.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 42899701
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877432
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624047
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8552348
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 39880816
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954206
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951419
(2S)-N-(4-ethylsulfonylphenyl)-2-(4-fluorophenoxy)propanamide
CID 42022358

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 7623956) is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is CCc1ccc(NC(=O)[C@@H](C)OC(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is YNYWNEKNMBFHTA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-3-15-4-8-17(9-5-15)22-20(24)14(2)27-19(23)12-13-28(25,26)18-10-6-16(21)7-11-18/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 407.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 7623956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).