[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate

C27H21N3O9S — CID 126076911

IUPAC[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H21N3O9S/c1-3-8-18-13-17(15-23(38-2)24(18)39-40(36,37)21-11-5-4-6-12-21)14-22-25(31)28-27(33)29(26(22)32)19-9-7-10-20(16-19)30(34)35/h3-7,9-16H,1,8H2,2H3,(H,28,31,33)/b22-14+
InChIKeyBZTVSXCURJLEPM-HYARGMPZSA-N
MW563.54 g/mol
LogP3.77
Rot. Bonds9

About [2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate

[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate (PubChem CID 126076911) has the molecular formula C27H21N3O9S and a molecular weight of 563.54 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate
PubChem CID126076911
Molecular FormulaC27H21N3O9S
Molecular Weight563.54 g/mol
Exact Mass563.10
IUPAC Name[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H21N3O9S/c1-3-8-18-13-17(15-23(38-2)24(18)39-40(36,37)21-11-5-4-6-12-21)14-22-25(31)28-27(33)29(26(22)32)19-9-7-10-20(16-19)30(34)35/h3-7,9-16H,1,8H2,2H3,(H,28,31,33)/b22-14+
InChIKeyBZTVSXCURJLEPM-HYARGMPZSA-N
XLogP3.77
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126073027
2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid
CID 126076687
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126074714
(5E)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126084296
(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126077824
4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5100014
[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126071158
[2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126074823
2-methoxy-5-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate
CID 2179362
2-[2-methoxy-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932915
2-[2-chloro-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126230008
(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339374

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate (CID 126076911) is [2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The InChIKey is BZTVSXCURJLEPM-HYARGMPZSA-N. The full InChI is InChI=1S/C27H21N3O9S/c1-3-8-18-13-17(15-23(38-2)24(18)39-40(36,37)21-11-5-4-6-12-21)14-22-25(31)28-27(33)29(26(22)32)19-9-7-10-20(16-19)30(34)35/h3-7,9-16H,1,8H2,2H3,(H,28,31,33)/b22-14+.
What are the key properties of [2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate?
[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 563.54 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate is sourced from PubChem (CID 126076911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).