[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C21H24FNO5S — CID 126010766

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO5S/c1-4-15(3)20(23-29(26,27)18-11-5-14(2)6-12-18)21(25)28-13-19(24)16-7-9-17(22)10-8-16/h5-12,15,20,23H,4,13H2,1-3H3/t15-,20-/m1/s1
InChIKeyWTOQBAHTBQYQKI-FOIQADDNSA-N
MW421.49 g/mol
LogP3.25
Rot. Bonds9

About [2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 126010766) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID126010766
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO5S/c1-4-15(3)20(23-29(26,27)18-11-5-14(2)6-12-18)21(25)28-13-19(24)16-7-9-17(22)10-8-16/h5-12,15,20,23H,4,13H2,1-3H3/t15-,20-/m1/s1
InChIKeyWTOQBAHTBQYQKI-FOIQADDNSA-N
XLogP3.25
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-Dimethylphenyl)-2-oxoethyl [(phenylsulfonyl)amino]acetate
CID 1613180
2-(4-Fluorophenyl)-2-oxoethyl [(phenylsulfonyl)amino]acetate
CID 1620317
2-oxo-1,2-diphenylethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 2934405
(1-Oxo-1-phenylpropan-2-yl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3442790
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4026240
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 5038753
Phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2346311
[2-(2-Fluorophenyl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2356085
[2-(4-Methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2404173
phenacyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2380656
(2-Amino-2-oxoethyl) 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2999974
1-Benzoylpropyl [(phenylsulfonyl)amino]acetate
CID 3835905

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 126010766) is [2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is WTOQBAHTBQYQKI-FOIQADDNSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-4-15(3)20(23-29(26,27)18-11-5-14(2)6-12-18)21(25)28-13-19(24)16-7-9-17(22)10-8-16/h5-12,15,20,23H,4,13H2,1-3H3/t15-,20-/m1/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 421.49 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 126010766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).