ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate

C27H27NO5S — CID 139192786

IUPACethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C27H27NO5S/c1-3-33-27(30)23(18-21-10-6-4-7-11-21)19-25(26(29)22-12-8-5-9-13-22)28-34(31,32)24-16-14-20(2)15-17-24/h4-18,25,28H,3,19H2,1-2H3/b23-18+/t25-/m1/s1
InChIKeyVUMCDJCKEYTXRG-UWFGVWCKSA-N
MW477.58 g/mol
LogP4.56
Rot. Bonds10

About ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate

ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate (PubChem CID 139192786) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate
PubChem CID139192786
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Nameethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C27H27NO5S/c1-3-33-27(30)23(18-21-10-6-4-7-11-21)19-25(26(29)22-12-8-5-9-13-22)28-34(31,32)24-16-14-20(2)15-17-24/h4-18,25,28H,3,19H2,1-2H3/b23-18+/t25-/m1/s1
InChIKeyVUMCDJCKEYTXRG-UWFGVWCKSA-N
XLogP4.56
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate?
The IUPAC name of ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate (CID 139192786) is ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate is CCOC(=O)/C(=C/c1ccccc1)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate?
The InChIKey is VUMCDJCKEYTXRG-UWFGVWCKSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-3-33-27(30)23(18-21-10-6-4-7-11-21)19-25(26(29)22-12-8-5-9-13-22)28-34(31,32)24-16-14-20(2)15-17-24/h4-18,25,28H,3,19H2,1-2H3/b23-18+/t25-/m1/s1.
What are the key properties of ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate?
ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate has a molecular weight of 477.58 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 139192786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).