ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate

C25H25ClFN3O5S — CID 43908588

IUPACethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)ccc1Cl
InChIInChI=1S/C25H25ClFN3O5S/c1-4-35-25(32)20-15-19(13-14-21(20)26)28-24(31)18-11-9-17(10-12-18)16-30(36(33,34)29(2)3)23-8-6-5-7-22(23)27/h5-15H,4,16H2,1-3H3,(H,28,31)
InChIKeyZWEVDBZBCGTGMU-UHFFFAOYSA-N
MW534.01 g/mol
LogP4.72
Rot. Bonds9

About ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate

ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate (PubChem CID 43908588) has the molecular formula C25H25ClFN3O5S and a molecular weight of 534.01 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
PubChem CID43908588
Molecular FormulaC25H25ClFN3O5S
Molecular Weight534.01 g/mol
Exact Mass533.12
IUPAC Nameethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)ccc1Cl
InChIInChI=1S/C25H25ClFN3O5S/c1-4-35-25(32)20-15-19(13-14-21(20)26)28-24(31)18-11-9-17(10-12-18)16-30(36(33,34)29(2)3)23-8-6-5-7-22(23)27/h5-15H,4,16H2,1-3H3,(H,28,31)
InChIKeyZWEVDBZBCGTGMU-UHFFFAOYSA-N
XLogP4.72
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.01
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]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-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
CID 46764334
ethyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
CID 92677264
3-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzamide
CID 53283325
ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate
CID 92681248
ethyl 2-chloro-5-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate
CID 46778786
ethyl 4-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46763339
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide
CID 18891155
ethyl 5-[[4-(benzenesulfonamido)benzoyl]amino]-2-chlorobenzoate
CID 28573562
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide
CID 28569994
ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
CID 46762996
N-[(4-chlorophenyl)methyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-methylbenzamide
CID 99950497
ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 30304760

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate (CID 43908588) is ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate?
The InChIKey is ZWEVDBZBCGTGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O5S/c1-4-35-25(32)20-15-19(13-14-21(20)26)28-24(31)18-11-9-17(10-12-18)16-30(36(33,34)29(2)3)23-8-6-5-7-22(23)27/h5-15H,4,16H2,1-3H3,(H,28,31).
What are the key properties of ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate?
ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate has a molecular weight of 534.01 g/mol, XLogP of 4.72, 9 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-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 43908588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).