ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate

C27H27NO5S — CID 122227983

IUPACethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate
SMILESCCOC(=O)[C@H](/C=C/c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C27H27NO5S/c1-3-33-27(30)24(19-16-21-10-6-4-7-11-21)25(26(29)22-12-8-5-9-13-22)28-34(31,32)23-17-14-20(2)15-18-23/h4-19,24-25,28H,3H2,1-2H3/b19-16+/t24-,25-/m1/s1
InChIKeyZDPDGBUVPUYNOC-YGDXPPDNSA-N
MW477.58 g/mol
LogP4.42
Rot. Bonds10

About ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate

ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate (PubChem CID 122227983) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate
PubChem CID122227983
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Nameethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate
SMILESCCOC(=O)[C@H](/C=C/c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C27H27NO5S/c1-3-33-27(30)24(19-16-21-10-6-4-7-11-21)25(26(29)22-12-8-5-9-13-22)28-34(31,32)23-17-14-20(2)15-18-23/h4-19,24-25,28H,3H2,1-2H3/b19-16+/t24-,25-/m1/s1
InChIKeyZDPDGBUVPUYNOC-YGDXPPDNSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate with MolForge

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Related Compounds

ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062048
Ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
CID 102346902
ethyl (2E,4R)-2-benzylidene-4-[(4-methylphenyl)sulfonylamino]-5-oxo-5-phenylpentanoate
CID 139192786
Ethyl 4-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoate
CID 13826079
Ethyl 4-oxo-4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
CID 13826083
Methyl 4-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoate
CID 13850733
4-[4-[2-[[4-(2-Fluorophenyl)phenyl]sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid
CID 13850741
Ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate
CID 102346900
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
Ethyl 3-(9,10-dioxoanthracen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16115329
Ethyl 3-(6,7-dimethyl-5,8-dioxonaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16115454
Ethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 74816309

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate?
The IUPAC name of ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate (CID 122227983) is ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate.
What is the SMILES notation for ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate?
The canonical SMILES for ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate is CCOC(=O)[C@H](/C=C/c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate?
The InChIKey is ZDPDGBUVPUYNOC-YGDXPPDNSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-3-33-27(30)24(19-16-21-10-6-4-7-11-21)25(26(29)22-12-8-5-9-13-22)28-34(31,32)23-17-14-20(2)15-18-23/h4-19,24-25,28H,3H2,1-2H3/b19-16+/t24-,25-/m1/s1.
What are the key properties of ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate?
ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate has a molecular weight of 477.58 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate is sourced from PubChem (CID 122227983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).