[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C20H23FN2O5S — CID 7976449

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)c(C)c1
InChIInChI=1S/C20H23FN2O5S/c1-12-8-13(2)19(14(3)9-12)22-18(24)11-28-20(25)16-10-15(6-7-17(16)21)29(26,27)23(4)5/h6-10H,11H2,1-5H3,(H,22,24)
InChIKeyRQKTVTIQQZWKRI-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.80
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976449) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976449
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)c(C)c1
InChIInChI=1S/C20H23FN2O5S/c1-12-8-13(2)19(14(3)9-12)22-18(24)11-28-20(25)16-10-15(6-7-17(16)21)29(26,27)23(4)5/h6-10H,11H2,1-5H3,(H,22,24)
InChIKeyRQKTVTIQQZWKRI-UHFFFAOYSA-N
XLogP2.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate with MolForge

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976443
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976213
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976303
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 26178371
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524372
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976445
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 16542330
5-(diethylsulfamoyl)-2-fluoro-N-(2,4,6-trimethylphenyl)benzamide
CID 26085905
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976455
[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976449) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is Cc1cc(C)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is RQKTVTIQQZWKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-12-8-13(2)19(14(3)9-12)22-18(24)11-28-20(25)16-10-15(6-7-17(16)21)29(26,27)23(4)5/h6-10H,11H2,1-5H3,(H,22,24).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 422.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).