[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate

C18H18F2N2O5S — CID 8508401

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCC(=O)Nc1ccc(F)cc1F)S(C)(=O)=O
InChIInChI=1S/C18H18F2N2O5S/c1-12-5-3-4-6-16(12)22(28(2,25)26)10-18(24)27-11-17(23)21-15-8-7-13(19)9-14(15)20/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyKZUPQTFOLPZWNM-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.22
Rot. Bonds7

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 8508401) has the molecular formula C18H18F2N2O5S and a molecular weight of 412.41 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID8508401
Molecular FormulaC18H18F2N2O5S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCC(=O)Nc1ccc(F)cc1F)S(C)(=O)=O
InChIInChI=1S/C18H18F2N2O5S/c1-12-5-3-4-6-16(12)22(28(2,25)26)10-18(24)27-11-17(23)21-15-8-7-13(19)9-14(15)20/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyKZUPQTFOLPZWNM-UHFFFAOYSA-N
XLogP2.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 8508401) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate is Cc1ccccc1N(CC(=O)OCC(=O)Nc1ccc(F)cc1F)S(C)(=O)=O.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is KZUPQTFOLPZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O5S/c1-12-5-3-4-6-16(12)22(28(2,25)26)10-18(24)27-11-17(23)21-15-8-7-13(19)9-14(15)20/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 412.41 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 8508401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).