[2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate

C18H19FN2O6S — CID 7973222

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H19FN2O6S/c1-21(2)28(24,25)16-9-12(7-8-15(16)26-3)18(23)27-11-17(22)20-14-6-4-5-13(19)10-14/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyBKFQOEMFGOJGNT-UHFFFAOYSA-N
MW410.42 g/mol
LogP1.88
Rot. Bonds7

About [2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate

[2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate (PubChem CID 7973222) has the molecular formula C18H19FN2O6S and a molecular weight of 410.42 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
PubChem CID7973222
Molecular FormulaC18H19FN2O6S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H19FN2O6S/c1-21(2)28(24,25)16-9-12(7-8-15(16)26-3)18(23)27-11-17(22)20-14-6-4-5-13(19)10-14/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyBKFQOEMFGOJGNT-UHFFFAOYSA-N
XLogP1.88
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973554
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973553
[2-oxo-2-(propylamino)ethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973353
[2-(butylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973340
[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199427
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-(4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072245
[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2522745
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991384
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
CID 18777850

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate (CID 7973222) is [2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is BKFQOEMFGOJGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O6S/c1-21(2)28(24,25)16-9-12(7-8-15(16)26-3)18(23)27-11-17(22)20-14-6-4-5-13(19)10-14/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 410.42 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 7973222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).