[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate

C19H21FN2O5S — CID 8849421

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)c(C)c1
InChIInChI=1S/C19H21FN2O5S/c1-12-8-9-16(13(2)10-12)21-18(23)11-27-19(24)14(3)22-28(25,26)17-7-5-4-6-15(17)20/h4-10,14,22H,11H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyYBWBPOZQKWXGDO-AWEZNQCLSA-N
MW408.45 g/mol
LogP2.29
Rot. Bonds7

About [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate

[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate (PubChem CID 8849421) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
PubChem CID8849421
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)c(C)c1
InChIInChI=1S/C19H21FN2O5S/c1-12-8-9-16(13(2)10-12)21-18(23)11-27-19(24)14(3)22-28(25,26)17-7-5-4-6-15(17)20/h4-10,14,22H,11H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyYBWBPOZQKWXGDO-AWEZNQCLSA-N
XLogP2.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 16565795
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2551031
N-[(2S)-1-[2-[2-(2,4-dimethylanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
CID 55937799
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849406
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849451
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 55928747
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55943914
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849453
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 26535267
cyanomethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849356
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate (CID 8849421) is [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate is Cc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is YBWBPOZQKWXGDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-12-8-9-16(13(2)10-12)21-18(23)11-27-19(24)14(3)22-28(25,26)17-7-5-4-6-15(17)20/h4-10,14,22H,11H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 408.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8849421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).