ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate

C22H25NO5S — CID 134949166

IUPACethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
SMILESC=C(C(=O)CC)[C@@](NS(=O)(=O)c1ccc(C)cc1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C22H25NO5S/c1-5-20(24)17(4)22(21(25)28-6-2,18-10-8-7-9-11-18)23-29(26,27)19-14-12-16(3)13-15-19/h7-15,23H,4-6H2,1-3H3/t22-/m0/s1
InChIKeyHWMKXRRETGLPBG-QFIPXVFZSA-N
MW415.51 g/mol
LogP3.27
Rot. Bonds9

About ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate

ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate (PubChem CID 134949166) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate.

Molecular Properties

Compound Nameethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
PubChem CID134949166
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Nameethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
SMILESC=C(C(=O)CC)[C@@](NS(=O)(=O)c1ccc(C)cc1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C22H25NO5S/c1-5-20(24)17(4)22(21(25)28-6-2,18-10-8-7-9-11-18)23-29(26,27)19-14-12-16(3)13-15-19/h7-15,23H,4-6H2,1-3H3/t22-/m0/s1
InChIKeyHWMKXRRETGLPBG-QFIPXVFZSA-N
XLogP3.27
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate
CID 134949149
ethyl (2S,3E)-2-methyl-3-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylpropanoate
CID 92527840
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 21032380
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
methyl (E)-2-[(4-methylphenyl)sulfonylamino]-2,5-diphenylpent-4-enoate
CID 101398756
ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101442419
ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
CID 141263651
N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide
CID 135070539
ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 91872802

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate?
The IUPAC name of ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate (CID 134949166) is ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate.
What is the SMILES notation for ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate?
The canonical SMILES for ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate is C=C(C(=O)CC)[C@@](NS(=O)(=O)c1ccc(C)cc1)(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate?
The InChIKey is HWMKXRRETGLPBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-5-20(24)17(4)22(21(25)28-6-2,18-10-8-7-9-11-18)23-29(26,27)19-14-12-16(3)13-15-19/h7-15,23H,4-6H2,1-3H3/t22-/m0/s1.
What are the key properties of ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate?
ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate has a molecular weight of 415.51 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate is sourced from PubChem (CID 134949166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).