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

C23H25ClN2O5S — CID 2135056

IUPACethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1/C(=C\S(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H25ClN2O5S/c1-4-31-22(27)20-19(13-32(29,30)18-11-9-17(24)10-12-18)25-23(28)26-21(20)16-7-5-15(6-8-16)14(2)3/h5-14,20-21H,4H2,1-3H3,(H2,25,26,28)/b19-13+/t20-,21?/m1/s1
InChIKeyDBBVKUXRPMLAOM-AXIUBXDGSA-N
MW476.98 g/mol
LogP4.31
Rot. Bonds6

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

ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate (PubChem CID 2135056) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
PubChem CID2135056
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Nameethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1/C(=C\S(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H25ClN2O5S/c1-4-31-22(27)20-19(13-32(29,30)18-11-9-17(24)10-12-18)25-23(28)26-21(20)16-7-5-15(6-8-16)14(2)3/h5-14,20-21H,4H2,1-3H3,(H2,25,26,28)/b19-13+/t20-,21?/m1/s1
InChIKeyDBBVKUXRPMLAOM-AXIUBXDGSA-N
XLogP4.31
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate (CID 2135056) is ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@@H]1/C(=C\S(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate?
The InChIKey is DBBVKUXRPMLAOM-AXIUBXDGSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-4-31-22(27)20-19(13-32(29,30)18-11-9-17(24)10-12-18)25-23(28)26-21(20)16-7-5-15(6-8-16)14(2)3/h5-14,20-21H,4H2,1-3H3,(H2,25,26,28)/b19-13+/t20-,21?/m1/s1.
What are the key properties of ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate?
ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate has a molecular weight of 476.98 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,5S,6R)-4-[(4-chlorophenyl)sulfonylmethylidene]-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2135056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).