ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate

C24H22ClFN2O6S — CID 30275557

IUPACethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C24H22ClFN2O6S/c1-3-34-24(30)19-13-8-16(14-20(19)25)27-23(29)15-28(22-7-5-4-6-21(22)26)35(31,32)18-11-9-17(33-2)10-12-18/h4-14H,3,15H2,1-2H3,(H,27,29)
InChIKeyDTNWYUCCODXKGH-UHFFFAOYSA-N
MW520.97 g/mol
LogP4.50
Rot. Bonds9

About ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate

ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 30275557) has the molecular formula C24H22ClFN2O6S and a molecular weight of 520.97 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID30275557
Molecular FormulaC24H22ClFN2O6S
Molecular Weight520.97 g/mol
Exact Mass520.09
IUPAC Nameethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C24H22ClFN2O6S/c1-3-34-24(30)19-13-8-16(14-20(19)25)27-23(29)15-28(22-7-5-4-6-21(22)26)35(31,32)18-11-9-17(33-2)10-12-18/h4-14H,3,15H2,1-2H3,(H,27,29)
InChIKeyDTNWYUCCODXKGH-UHFFFAOYSA-N
XLogP4.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 30304760
ethyl 4-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-2-chlorobenzoate
CID 30303931
N-(4-ethylphenyl)-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30262115
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 30264759
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266194
ethyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
CID 92677264
methyl 5-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 2206174
ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 92682708
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
N-(1,3-benzodioxol-5-yl)-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30264821
ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 43902060

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 30275557) is ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is DTNWYUCCODXKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O6S/c1-3-34-24(30)19-13-8-16(14-20(19)25)27-23(29)15-28(22-7-5-4-6-21(22)26)35(31,32)18-11-9-17(33-2)10-12-18/h4-14H,3,15H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate?
ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 520.97 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 30275557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).