ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate

C25H25ClN2O5S — CID 92681248

IUPACethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)ccc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-4-33-25(30)22-15-20(11-14-23(22)26)27-24(29)19-9-12-21(13-10-19)28(34(3,31)32)16-18-7-5-17(2)6-8-18/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyDFUAWNFWAVWJEY-UHFFFAOYSA-N
MW501.00 g/mol
LogP5.04
Rot. Bonds8

About ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate

ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate (PubChem CID 92681248) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate
PubChem CID92681248
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Nameethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)ccc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-4-33-25(30)22-15-20(11-14-23(22)26)27-24(29)19-9-12-21(13-10-19)28(34(3,31)32)16-18-7-5-17(2)6-8-18/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyDFUAWNFWAVWJEY-UHFFFAOYSA-N
XLogP5.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.00
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate 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 2-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 46778522
ethyl 2-chloro-5-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate
CID 46778786
ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
CID 43908588
N-[4-(hydrazinecarbonyl)phenyl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 91671619
ethyl 2-chloro-5-[[4-chloro-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 92672233
ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92675030
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351
N-(3-chloro-2-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 23761147
ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 28637033
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 46771889

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate (CID 92681248) is ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate?
The InChIKey is DFUAWNFWAVWJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-4-33-25(30)22-15-20(11-14-23(22)26)27-24(29)19-9-12-21(13-10-19)28(34(3,31)32)16-18-7-5-17(2)6-8-18/h5-15H,4,16H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate?
ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate has a molecular weight of 501.00 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate is sourced from PubChem (CID 92681248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).