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

C20H22FNO5S — CID 7975428

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO5S/c1-13(18(23)14-8-10-16(21)11-9-14)27-19(24)15-6-5-7-17(12-15)28(25,26)22-20(2,3)4/h5-13,22H,1-4H3/t13-/m0/s1
InChIKeyVQLAUNROJOBNMA-ZDUSSCGKSA-N
MW407.46 g/mol
LogP3.33
Rot. Bonds6

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

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate (PubChem CID 7975428) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
PubChem CID7975428
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO5S/c1-13(18(23)14-8-10-16(21)11-9-14)27-19(24)15-6-5-7-17(12-15)28(25,26)22-20(2,3)4/h5-13,22H,1-4H3/t13-/m0/s1
InChIKeyVQLAUNROJOBNMA-ZDUSSCGKSA-N
XLogP3.33
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975429
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975410
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768294
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 43004259
[(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
[(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
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531734
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505857
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 43025432
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46814646

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate (CID 7975428) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-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)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The InChIKey is VQLAUNROJOBNMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-13(18(23)14-8-10-16(21)11-9-14)27-19(24)15-6-5-7-17(12-15)28(25,26)22-20(2,3)4/h5-13,22H,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate has a molecular weight of 407.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate is sourced from PubChem (CID 7975428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).