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

C25H25ClFN3O5S — CID 46764334

IUPACethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1Cl
InChIInChI=1S/C25H25ClFN3O5S/c1-4-35-25(32)20-14-13-19(15-21(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)
InChIKeyZIZHIESDRMKMON-UHFFFAOYSA-N
MW534.01 g/mol
LogP4.72
Rot. Bonds9

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

ethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate (PubChem CID 46764334) has the molecular formula C25H25ClFN3O5S and a molecular weight of 534.01 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
PubChem CID46764334
Molecular FormulaC25H25ClFN3O5S
Molecular Weight534.01 g/mol
Exact Mass533.12
IUPAC Nameethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1Cl
InChIInChI=1S/C25H25ClFN3O5S/c1-4-35-25(32)20-14-13-19(15-21(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)
InChIKeyZIZHIESDRMKMON-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-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
CID 43908588
3-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzamide
CID 53283325
ethyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
CID 92677264
ethyl 4-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46763339
ethyl 2-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 46778522
ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 30304760
ethyl 2-chloro-4-[[3-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 100625550
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide
CID 18891155
ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30275557
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
CID 46762996
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide
CID 28569994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate (CID 46764334) is ethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate?
The InChIKey is ZIZHIESDRMKMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O5S/c1-4-35-25(32)20-14-13-19(15-21(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-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate?
ethyl 2-chloro-4-[[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-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 46764334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).