ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate

C21H22N2O6S — CID 2277228

IUPACethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C21H22N2O6S/c1-4-28-20(24)18-14(3)22-21(25)23-19(18)15-7-9-16(10-8-15)29-30(26,27)17-11-5-13(2)6-12-17/h5-12,18-19H,3-4H2,1-2H3,(H2,22,23,25)/t18-,19+/m1/s1
InChIKeyYSXDKJNFTFJFJZ-MOPGFXCFSA-N
MW430.48 g/mol
LogP2.81
Rot. Bonds6

About ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate

ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2277228) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2277228
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Nameethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C21H22N2O6S/c1-4-28-20(24)18-14(3)22-21(25)23-19(18)15-7-9-16(10-8-15)29-30(26,27)17-11-5-13(2)6-12-17/h5-12,18-19H,3-4H2,1-2H3,(H2,22,23,25)/t18-,19+/m1/s1
InChIKeyYSXDKJNFTFJFJZ-MOPGFXCFSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7316414
2,2,2-trichloroethyl 4-(4-chlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3562727
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2054466
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167715
ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2228211

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate (CID 2277228) is ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is YSXDKJNFTFJFJZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-4-28-20(24)18-14(3)22-21(25)23-19(18)15-7-9-16(10-8-15)29-30(26,27)17-11-5-13(2)6-12-17/h5-12,18-19H,3-4H2,1-2H3,(H2,22,23,25)/t18-,19+/m1/s1.
What are the key properties of ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate?
ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2277228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).