[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate

C22H19FN2O5S — CID 18777850

IUPAC[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C22H19FN2O5S/c1-25(19-10-3-2-4-11-19)31(28,29)20-12-6-9-18(14-20)24-21(26)15-30-22(27)16-7-5-8-17(23)13-16/h2-14H,15H2,1H3,(H,24,26)
InChIKeyRDQZYVQJDPRHQF-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.45
Rot. Bonds7

About [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate

[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 18777850) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID18777850
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C22H19FN2O5S/c1-25(19-10-3-2-4-11-19)31(28,29)20-12-6-9-18(14-20)24-21(26)15-30-22(27)16-7-5-8-17(23)13-16/h2-14H,15H2,1H3,(H,24,26)
InChIKeyRDQZYVQJDPRHQF-UHFFFAOYSA-N
XLogP3.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenoxy)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 26896390
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577813
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] propanoate
CID 7851108
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 24981815
[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 36501143
2-(4-fluorophenoxy)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 42989226
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-(2-methoxyanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348338
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673240
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535032

Frequently Asked Questions

What is the IUPAC name of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate (CID 18777850) is [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccc(F)c2)c1.
What is the InChIKey of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is RDQZYVQJDPRHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-25(19-10-3-2-4-11-19)31(28,29)20-12-6-9-18(14-20)24-21(26)15-30-22(27)16-7-5-8-17(23)13-16/h2-14H,15H2,1H3,(H,24,26).
What are the key properties of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate?
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 442.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 18777850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).