[2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

C20H24N2O5S — CID 3524455

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H24N2O5S/c1-14-4-7-17(8-5-14)22-19(23)13-27-20(24)10-11-21-28(25,26)18-9-6-15(2)16(3)12-18/h4-9,12,21H,10-11,13H2,1-3H3,(H,22,23)
InChIKeyLDFWAWUNHKMHNS-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.46
Rot. Bonds8

About [2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

[2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 3524455) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID3524455
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H24N2O5S/c1-14-4-7-17(8-5-14)22-19(23)13-27-20(24)10-11-21-28(25,26)18-9-6-15(2)16(3)12-18/h4-9,12,21H,10-11,13H2,1-3H3,(H,22,23)
InChIKeyLDFWAWUNHKMHNS-UHFFFAOYSA-N
XLogP2.46
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 3524455) is [2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is LDFWAWUNHKMHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-4-7-17(8-5-14)22-19(23)13-27-20(24)10-11-21-28(25,26)18-9-6-15(2)16(3)12-18/h4-9,12,21H,10-11,13H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
[2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 404.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3524455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).