[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate

C17H10Cl2N2O5S2 — CID 126075569

IUPAC[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H10Cl2N2O5S2/c18-10-6-9(7-12-15(22)20-17(27)21-16(12)23)14(13(19)8-10)26-28(24,25)11-4-2-1-3-5-11/h1-8H,(H2,20,21,22,23,27)
InChIKeyWNQYUUXEWPBYDW-UHFFFAOYSA-N
MW457.32 g/mol
LogP2.68
Rot. Bonds4

About [2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate

[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate (PubChem CID 126075569) has the molecular formula C17H10Cl2N2O5S2 and a molecular weight of 457.32 g/mol. Its IUPAC name is [2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
PubChem CID126075569
Molecular FormulaC17H10Cl2N2O5S2
Molecular Weight457.32 g/mol
Exact Mass455.94
IUPAC Name[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H10Cl2N2O5S2/c18-10-6-9(7-12-15(22)20-17(27)21-16(12)23)14(13(19)8-10)26-28(24,25)11-4-2-1-3-5-11/h1-8H,(H2,20,21,22,23,27)
InChIKeyWNQYUUXEWPBYDW-UHFFFAOYSA-N
XLogP2.68
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076865
[2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071631
[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076938
5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126049010
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126081258
[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126078277
[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098706
methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126075860
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2267364
[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126076053
[2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126078113
5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126056204

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate?
The IUPAC name of [2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate (CID 126075569) is [2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate is O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate?
The InChIKey is WNQYUUXEWPBYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O5S2/c18-10-6-9(7-12-15(22)20-17(27)21-16(12)23)14(13(19)8-10)26-28(24,25)11-4-2-1-3-5-11/h1-8H,(H2,20,21,22,23,27).
What are the key properties of [2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate?
[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 457.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126075569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).