ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate

C20H17Cl2FN2O5S — CID 2136616

IUPACethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1/C(=C\S(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2FN2O5S/c1-2-30-19(26)17-16(10-31(28,29)13-7-8-15(23)14(22)9-13)24-20(27)25-18(17)11-3-5-12(21)6-4-11/h3-10,17-18H,2H2,1H3,(H2,24,25,27)/b16-10+/t17-,18-/m1/s1
InChIKeyLQIBGMXCRRPELJ-RRBNNULLSA-N
MW487.34 g/mol
LogP3.98
Rot. Bonds5

About ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate

ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2136616) has the molecular formula C20H17Cl2FN2O5S and a molecular weight of 487.34 g/mol. Its IUPAC name is ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2136616
Molecular FormulaC20H17Cl2FN2O5S
Molecular Weight487.34 g/mol
Exact Mass486.02
IUPAC Nameethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1/C(=C\S(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2FN2O5S/c1-2-30-19(26)17-16(10-31(28,29)13-7-8-15(23)14(22)9-13)24-20(27)25-18(17)11-3-5-12(21)6-4-11/h3-10,17-18H,2H2,1H3,(H2,24,25,27)/b16-10+/t17-,18-/m1/s1
InChIKeyLQIBGMXCRRPELJ-RRBNNULLSA-N
XLogP3.98
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 53.98
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,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 2053536
ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 2135040
ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299920
ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666723
ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798722
ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798721
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate
CID 2277228
ethyl (4R)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92654958
ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 2238194

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate (CID 2136616) is ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate is CCOC(=O)[C@@H]1/C(=C\S(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is LQIBGMXCRRPELJ-RRBNNULLSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O5S/c1-2-30-19(26)17-16(10-31(28,29)13-7-8-15(23)14(22)9-13)24-20(27)25-18(17)11-3-5-12(21)6-4-11/h3-10,17-18H,2H2,1H3,(H2,24,25,27)/b16-10+/t17-,18-/m1/s1.
What are the key properties of ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 487.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2136616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).