[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C21H25FN2O6S — CID 46619042

IUPAC[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C21H25FN2O6S/c1-4-29-17-7-9-18(10-8-17)31(27,28)23-12-11-20(25)30-15(3)21(26)24-16-6-5-14(2)19(22)13-16/h5-10,13,15,23H,4,11-12H2,1-3H3,(H,24,26)
InChIKeyGDSAGTXPDXXDHI-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.77
Rot. Bonds10

About [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 46619042) has the molecular formula C21H25FN2O6S and a molecular weight of 452.50 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID46619042
Molecular FormulaC21H25FN2O6S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C21H25FN2O6S/c1-4-29-17-7-9-18(10-8-17)31(27,28)23-12-11-20(25)30-15(3)21(26)24-16-6-5-14(2)19(22)13-16/h5-10,13,15,23H,4,11-12H2,1-3H3,(H,24,26)
InChIKeyGDSAGTXPDXXDHI-UHFFFAOYSA-N
XLogP2.77
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46794676
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619039
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 8575093
2-(4-ethoxyphenoxy)-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511595
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
N-(3,4-difluorophenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 26694786
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55367914
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634007
N-[3-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55707974
(2R)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 28549425
4-ethoxy-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 2121784

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 46619042) is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(C)c(F)c2)cc1.
What is the InChIKey of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is GDSAGTXPDXXDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O6S/c1-4-29-17-7-9-18(10-8-17)31(27,28)23-12-11-20(25)30-15(3)21(26)24-16-6-5-14(2)19(22)13-16/h5-10,13,15,23H,4,11-12H2,1-3H3,(H,24,26).
What are the key properties of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 452.50 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 46619042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).