[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C21H24FNO5S — CID 7878247

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO5S/c1-14(2)12-19(23-29(26,27)18-10-4-15(3)5-11-18)21(25)28-13-20(24)16-6-8-17(22)9-7-16/h4-11,14,19,23H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyCIHBTUMYLFAYRS-IBGZPJMESA-N
MW421.49 g/mol
LogP3.25
Rot. Bonds9

About [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 7878247) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID7878247
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO5S/c1-14(2)12-19(23-29(26,27)18-10-4-15(3)5-11-18)21(25)28-13-20(24)16-6-8-17(22)9-7-16/h4-11,14,19,23H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyCIHBTUMYLFAYRS-IBGZPJMESA-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

Analyze [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate with MolForge

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (2S,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010775
[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010766
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126005905
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
[2-(cyclopentylamino)-2-oxoethyl] (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878258
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
N-[2-(4-fluorophenyl)ethyl]-N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 60571425
[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 2925146
4-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzamide
CID 43007121
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 7878247) is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is CIHBTUMYLFAYRS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-14(2)12-19(23-29(26,27)18-10-4-15(3)5-11-18)21(25)28-13-20(24)16-6-8-17(22)9-7-16/h4-11,14,19,23H,12-13H2,1-3H3/t19-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-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] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 7878247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).