ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate

C21H22N2O6S — CID 2135040

IUPACethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1/C(=C\S(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccccc1OC
InChIInChI=1S/C21H22N2O6S/c1-3-29-20(24)18-16(13-30(26,27)14-9-5-4-6-10-14)22-21(25)23-19(18)15-11-7-8-12-17(15)28-2/h4-13,18-19H,3H2,1-2H3,(H2,22,23,25)/b16-13+/t18-,19-/m0/s1
InChIKeyFICFLMYEBUUYDB-YAJHCAQBSA-N
MW430.48 g/mol
LogP2.54
Rot. Bonds6

About ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate

ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2135040) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2135040
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Nameethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1/C(=C\S(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccccc1OC
InChIInChI=1S/C21H22N2O6S/c1-3-29-20(24)18-16(13-30(26,27)14-9-5-4-6-10-14)22-21(25)23-19(18)15-11-7-8-12-17(15)28-2/h4-13,18-19H,3H2,1-2H3,(H2,22,23,25)/b16-13+/t18-,19-/m0/s1
InChIKeyFICFLMYEBUUYDB-YAJHCAQBSA-N
XLogP2.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 2053536
ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
CID 2135056
ethyl (4R)-6-(benzenesulfonylmethyl)-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505907
ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 2238194
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
ethyl (4S)-4-(2-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666693
ethyl (3R,4S)-4-(2-methoxyphenyl)-2,6-dioxopiperidine-3-carboxylate
CID 70454520
ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6591870
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1108932
2-phenoxyethyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125042
ethyl 4-methyl-2-oxo-6-(2-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91489236

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate (CID 2135040) is ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate is CCOC(=O)[C@H]1/C(=C\S(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccccc1OC.
What is the InChIKey of ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is FICFLMYEBUUYDB-YAJHCAQBSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-3-29-20(24)18-16(13-30(26,27)14-9-5-4-6-10-14)22-21(25)23-19(18)15-11-7-8-12-17(15)28-2/h4-13,18-19H,3H2,1-2H3,(H2,22,23,25)/b16-13+/t18-,19-/m0/s1.
What are the key properties of ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate?
ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2135040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).