ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate

C18H18BrClN2O5S — CID 46771686

IUPACethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H18BrClN2O5S/c1-3-27-18(24)13-9-8-12(10-15(13)20)21-17(23)11-22(28(2,25)26)16-7-5-4-6-14(16)19/h4-10H,3,11H2,1-2H3,(H,21,23)
InChIKeyWYTKNRBTJPYHQJ-UHFFFAOYSA-N
MW489.78 g/mol
LogP3.68
Rot. Bonds7

About ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate

ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate (PubChem CID 46771686) has the molecular formula C18H18BrClN2O5S and a molecular weight of 489.78 g/mol. Its IUPAC name is ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
PubChem CID46771686
Molecular FormulaC18H18BrClN2O5S
Molecular Weight489.78 g/mol
Exact Mass487.98
IUPAC Nameethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H18BrClN2O5S/c1-3-27-18(24)13-9-8-12(10-15(13)20)21-17(23)11-22(28(2,25)26)16-7-5-4-6-14(16)19/h4-10H,3,11H2,1-2H3,(H,21,23)
InChIKeyWYTKNRBTJPYHQJ-UHFFFAOYSA-N
XLogP3.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate 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

ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 28635517
ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 43908719
ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 30394625
ethyl 4-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-2-chlorobenzoate
CID 30303931
ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 30304760
ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 100769151
ethyl 2-[(2-anilino-2-oxoethyl)-methylsulfonylamino]benzoate
CID 113157108
ethyl 2-chloro-5-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30393496
ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1120560
ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30275557
4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 1142839
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate (CID 46771686) is ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1Cl.
What is the InChIKey of ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
The InChIKey is WYTKNRBTJPYHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O5S/c1-3-27-18(24)13-9-8-12(10-15(13)20)21-17(23)11-22(28(2,25)26)16-7-5-4-6-14(16)19/h4-10H,3,11H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate has a molecular weight of 489.78 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 46771686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).