ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate

C23H20ClFN2O5S — CID 30304760

IUPACethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClFN2O5S/c1-2-32-23(29)18-13-12-16(14-19(18)24)26-22(28)15-27(21-11-7-6-10-20(21)25)33(30,31)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,26,28)
InChIKeyYTOSHYVUBJKBEJ-UHFFFAOYSA-N
MW490.94 g/mol
LogP4.49
Rot. Bonds8

About ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate

ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate (PubChem CID 30304760) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
PubChem CID30304760
Molecular FormulaC23H20ClFN2O5S
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC Nameethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClFN2O5S/c1-2-32-23(29)18-13-12-16(14-19(18)24)26-22(28)15-27(21-11-7-6-10-20(21)25)33(30,31)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,26,28)
InChIKeyYTOSHYVUBJKBEJ-UHFFFAOYSA-N
XLogP4.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate with MolForge

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Related Compounds

ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30275557
ethyl 4-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-2-chlorobenzoate
CID 30303931
methyl 5-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 2206174
ethyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
CID 92677264
ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 92682708
ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
CID 92674614
ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 30305179
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(4-bromo-3-chlorophenyl)acetamide
CID 2209343
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzoate
CID 28575790
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 43902060
ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 46771686

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate (CID 30304760) is ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate?
The InChIKey is YTOSHYVUBJKBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c1-2-32-23(29)18-13-12-16(14-19(18)24)26-22(28)15-27(21-11-7-6-10-20(21)25)33(30,31)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,26,28).
What are the key properties of ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate?
ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate has a molecular weight of 490.94 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 30304760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).