[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate

C20H23FN2O5S — CID 2505819

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)c1
InChIInChI=1S/C20H23FN2O5S/c1-4-23(5-2)29(26,27)16-10-8-9-15(13-16)20(25)28-14(3)19(24)22-18-12-7-6-11-17(18)21/h6-14H,4-5H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyIJZHKKUPMNFRCO-AWEZNQCLSA-N
MW422.48 g/mol
LogP3.04
Rot. Bonds8

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2505819) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
PubChem CID2505819
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)c1
InChIInChI=1S/C20H23FN2O5S/c1-4-23(5-2)29(26,27)16-10-8-9-15(13-16)20(25)28-14(3)19(24)22-18-12-7-6-11-17(18)21/h6-14H,4-5H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyIJZHKKUPMNFRCO-AWEZNQCLSA-N
XLogP3.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960663
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 46810080
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42997588
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518669
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505822
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42968607
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606399
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7694452
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55541712
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521809

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate (CID 2505819) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)c1.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is IJZHKKUPMNFRCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-4-23(5-2)29(26,27)16-10-8-9-15(13-16)20(25)28-14(3)19(24)22-18-12-7-6-11-17(18)21/h6-14H,4-5H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 422.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2505819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).