[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate

C21H24FNO5S — CID 8676800

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)c2cccc(F)c2)C(C)C)cc1C
InChIInChI=1S/C21H24FNO5S/c1-13(2)20(23-29(26,27)18-9-8-14(3)15(4)10-18)21(25)28-12-19(24)16-6-5-7-17(22)11-16/h5-11,13,20,23H,12H2,1-4H3/t20-/m0/s1
InChIKeyUBAQNYJQCJUUQF-FQEVSTJZSA-N
MW421.49 g/mol
LogP3.17
Rot. Bonds8

About [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate

[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 8676800) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID8676800
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)c2cccc(F)c2)C(C)C)cc1C
InChIInChI=1S/C21H24FNO5S/c1-13(2)20(23-29(26,27)18-9-8-14(3)15(4)10-18)21(25)28-12-19(24)16-6-5-7-17(22)11-16/h5-11,13,20,23H,12H2,1-4H3/t20-/m0/s1
InChIKeyUBAQNYJQCJUUQF-FQEVSTJZSA-N
XLogP3.17
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate
CID 8676797
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8676079
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8676592
(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16565660
[(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 7882569
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 42983022
[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010766
[2-(4-fluorophenyl)-2-oxoethyl] (2S,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010775
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2415202
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 142670856

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate (CID 8676800) is [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate is Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)c2cccc(F)c2)C(C)C)cc1C.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is UBAQNYJQCJUUQF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-13(2)20(23-29(26,27)18-9-8-14(3)15(4)10-18)21(25)28-12-19(24)16-6-5-7-17(22)11-16/h5-11,13,20,23H,12H2,1-4H3/t20-/m0/s1.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 421.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 8676800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).