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

C17H10BrClN2O5S2 — CID 126076938

IUPAC[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H10BrClN2O5S2/c18-10-1-6-14(26-28(24,25)12-4-2-11(19)3-5-12)9(7-10)8-13-15(22)20-17(27)21-16(13)23/h1-8H,(H2,20,21,22,23,27)
InChIKeyZORXKINUOZCYKN-UHFFFAOYSA-N
MW501.77 g/mol
LogP2.78
Rot. Bonds4

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

[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126076938) has the molecular formula C17H10BrClN2O5S2 and a molecular weight of 501.77 g/mol. Its IUPAC name is [4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126076938
Molecular FormulaC17H10BrClN2O5S2
Molecular Weight501.77 g/mol
Exact Mass499.89
IUPAC Name[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H10BrClN2O5S2/c18-10-1-6-14(26-28(24,25)12-4-2-11(19)3-5-12)9(7-10)8-13-15(22)20-17(27)21-16(13)23/h1-8H,(H2,20,21,22,23,27)
InChIKeyZORXKINUOZCYKN-UHFFFAOYSA-N
XLogP2.78
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.77
LogP ≤ 52.78
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

[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126081877
[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126075569
5-[(5-chloro-2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91962769
[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076865
[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2929837
[4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126094573
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2267364
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571
2-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4552914
5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126047615
[4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126090044
[4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076232

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 126076938) is [4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is ZORXKINUOZCYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClN2O5S2/c18-10-1-6-14(26-28(24,25)12-4-2-11(19)3-5-12)9(7-10)8-13-15(22)20-17(27)21-16(13)23/h1-8H,(H2,20,21,22,23,27).
What are the key properties of [4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 501.77 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126076938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).