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

C20H24N2O6S — CID 18274286

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-14-4-6-16(7-5-14)22-20(24)15(2)28-19(23)12-13-21-29(25,26)18-10-8-17(27-3)9-11-18/h4-11,15,21H,12-13H2,1-3H3,(H,22,24)
InChIKeyOCFKCILJXWDHEO-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.24
Rot. Bonds9

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

[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 18274286) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID18274286
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-14-4-6-16(7-5-14)22-20(24)15(2)28-19(23)12-13-21-29(25,26)18-10-8-17(27-3)9-11-18/h4-11,15,21H,12-13H2,1-3H3,(H,22,24)
InChIKeyOCFKCILJXWDHEO-UHFFFAOYSA-N
XLogP2.24
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46794676
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634007
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147004
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418156
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16502386
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619042
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 7909270
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 18274286) is [1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is OCFKCILJXWDHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-14-4-6-16(7-5-14)22-20(24)15(2)28-19(23)12-13-21-29(25,26)18-10-8-17(27-3)9-11-18/h4-11,15,21H,12-13H2,1-3H3,(H,22,24).
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate?
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 420.49 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 18274286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).