[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate

C20H23FN2O5S — CID 8954860

IUPAC[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C20H23FN2O5S/c1-4-13(2)23-29(26,27)18-10-8-15(9-11-18)20(25)28-14(3)19(24)22-17-7-5-6-16(21)12-17/h5-14,23H,4H2,1-3H3,(H,22,24)/t13-,14-/m1/s1
InChIKeyWONSNLOMTDVSSG-ZIAGYGMSSA-N
MW422.48 g/mol
LogP3.09
Rot. Bonds8

About [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate (PubChem CID 8954860) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
PubChem CID8954860
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C20H23FN2O5S/c1-4-13(2)23-29(26,27)18-10-8-15(9-11-18)20(25)28-14(3)19(24)22-17-7-5-6-16(21)12-17/h5-14,23H,4H2,1-3H3,(H,22,24)/t13-,14-/m1/s1
InChIKeyWONSNLOMTDVSSG-ZIAGYGMSSA-N
XLogP3.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate with MolForge

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Related Compounds

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55422213
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8641565
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954891
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954841
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 55418940
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828103
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-3-fluorobenzamide
CID 7333137
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 46623941

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate (CID 8954860) is [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate is CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate?
The InChIKey is WONSNLOMTDVSSG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-4-13(2)23-29(26,27)18-10-8-15(9-11-18)20(25)28-14(3)19(24)22-17-7-5-6-16(21)12-17/h5-14,23H,4H2,1-3H3,(H,22,24)/t13-,14-/m1/s1.
What are the key properties of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate?
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate has a molecular weight of 422.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 8954860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).