ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate

C24H28N2O5S — CID 2053536

IUPACethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1/C(=C\S(=O)(=O)c2ccc(C(C)(C)C)cc2)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C24H28N2O5S/c1-5-31-22(27)20-19(25-23(28)26-21(20)16-9-7-6-8-10-16)15-32(29,30)18-13-11-17(12-14-18)24(2,3)4/h6-15,20-21H,5H2,1-4H3,(H2,25,26,28)/b19-15+/t20-,21+/m0/s1
InChIKeyGFHXESLOGDBZMW-XODYZLNCSA-N
MW456.56 g/mol
LogP3.83
Rot. Bonds5

About ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate

ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate (PubChem CID 2053536) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
PubChem CID2053536
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nameethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1/C(=C\S(=O)(=O)c2ccc(C(C)(C)C)cc2)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C24H28N2O5S/c1-5-31-22(27)20-19(25-23(28)26-21(20)16-9-7-6-8-10-16)15-32(29,30)18-13-11-17(12-14-18)24(2,3)4/h6-15,20-21H,5H2,1-4H3,(H2,25,26,28)/b19-15+/t20-,21+/m0/s1
InChIKeyGFHXESLOGDBZMW-XODYZLNCSA-N
XLogP3.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
CID 2135056
ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 2135040
ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 2136616
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 2238194
ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 1491329
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91071103
ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate
CID 2277228
ethyl 3,5-dioxo-7-phenyl-2,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 138402950
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate (CID 2053536) is ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate is CCOC(=O)[C@H]1/C(=C\S(=O)(=O)c2ccc(C(C)(C)C)cc2)NC(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate?
The InChIKey is GFHXESLOGDBZMW-XODYZLNCSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-5-31-22(27)20-19(25-23(28)26-21(20)16-9-7-6-8-10-16)15-32(29,30)18-13-11-17(12-14-18)24(2,3)4/h6-15,20-21H,5H2,1-4H3,(H2,25,26,28)/b19-15+/t20-,21+/m0/s1.
What are the key properties of ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate?
ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2053536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).