butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate

C25H24F2N2O5S — CID 30276350

IUPACbutyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H24F2N2O5S/c1-2-3-16-34-25(31)18-4-10-21(11-5-18)28-24(30)17-29(22-12-6-19(26)7-13-22)35(32,33)23-14-8-20(27)9-15-23/h4-15H,2-3,16-17H2,1H3,(H,28,30)
InChIKeyAFOTZHCFRIQFRR-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.76
Rot. Bonds10

About butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate

butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 30276350) has the molecular formula C25H24F2N2O5S and a molecular weight of 502.54 g/mol. Its IUPAC name is butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID30276350
Molecular FormulaC25H24F2N2O5S
Molecular Weight502.54 g/mol
Exact Mass502.14
IUPAC Namebutyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H24F2N2O5S/c1-2-3-16-34-25(31)18-4-10-21(11-5-18)28-24(30)17-29(22-12-6-19(26)7-13-22)35(32,33)23-14-8-20(27)9-15-23/h4-15H,2-3,16-17H2,1H3,(H,28,30)
InChIKeyAFOTZHCFRIQFRR-UHFFFAOYSA-N
XLogP4.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate
CID 1103794
N-(4-ethylphenyl)-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1265878
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(4-methylphenyl)acetamide
CID 1361908
N-[4-(diethylsulfamoyl)phenyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126348365
N-(4-ethoxyphenyl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 978482
N-(4-fluorophenyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2279426
ethyl 4-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]benzoate
CID 92663958
N-(4-bromophenyl)-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30259314
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
N-(4-fluorophenyl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 2973617
[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588139

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate (CID 30276350) is butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is AFOTZHCFRIQFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O5S/c1-2-3-16-34-25(31)18-4-10-21(11-5-18)28-24(30)17-29(22-12-6-19(26)7-13-22)35(32,33)23-14-8-20(27)9-15-23/h4-15H,2-3,16-17H2,1H3,(H,28,30).
What are the key properties of butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate?
butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 502.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 30276350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).