[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate

C19H19FN2O5S — CID 7973703

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C19H19FN2O5S/c1-3-9-21-28(25,26)16-6-4-5-14(10-16)19(24)27-12-18(23)22-15-8-7-13(2)17(20)11-15/h3-8,10-11,21H,1,9,12H2,2H3,(H,22,23)
InChIKeyRTMRYFQEDYMBKZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.39
Rot. Bonds8

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7973703) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
PubChem CID7973703
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C19H19FN2O5S/c1-3-9-21-28(25,26)16-6-4-5-14(10-16)19(24)27-12-18(23)22-15-8-7-13(2)17(20)11-15/h3-8,10-11,21H,1,9,12H2,2H3,(H,22,23)
InChIKeyRTMRYFQEDYMBKZ-UHFFFAOYSA-N
XLogP2.39
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828428
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628078
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 8006710
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973955
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535032
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801023
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate (CID 7973703) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is RTMRYFQEDYMBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c1-3-9-21-28(25,26)16-6-4-5-14(10-16)19(24)27-12-18(23)22-15-8-7-13(2)17(20)11-15/h3-8,10-11,21H,1,9,12H2,2H3,(H,22,23).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 406.44 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7973703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).