[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate

C20H23FN2O5S — CID 7975410

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5S/c1-13(18(24)22-16-10-8-15(21)9-11-16)28-19(25)14-6-5-7-17(12-14)29(26,27)23-20(2,3)4/h5-13,23H,1-4H3,(H,22,24)/t13-/m0/s1
InChIKeyJQVBZTLQYAXHHL-ZDUSSCGKSA-N
MW422.48 g/mol
LogP3.09
Rot. Bonds6

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate (PubChem CID 7975410) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
PubChem CID7975410
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5S/c1-13(18(24)22-16-10-8-15(21)9-11-16)28-19(25)14-6-5-7-17(12-14)29(26,27)23-20(2,3)4/h5-13,23H,1-4H3,(H,22,24)/t13-/m0/s1
InChIKeyJQVBZTLQYAXHHL-ZDUSSCGKSA-N
XLogP3.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975428
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975429
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988487
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988485
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838868
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55422213
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 43004259
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988493
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320873
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate (CID 7975410) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The InChIKey is JQVBZTLQYAXHHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-13(18(24)22-16-10-8-15(21)9-11-16)28-19(25)14-6-5-7-17(12-14)29(26,27)23-20(2,3)4/h5-13,23H,1-4H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate has a molecular weight of 422.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate is sourced from PubChem (CID 7975410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).