[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate

C23H15N3O8S — CID 126070765

IUPAC[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
SMILESO=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cccc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H15N3O8S/c27-21-20(22(28)25(23(29)24-21)16-9-11-17(12-10-16)26(30)31)14-15-5-4-6-18(13-15)34-35(32,33)19-7-2-1-3-8-19/h1-14H,(H,24,27,29)/b20-14-
InChIKeyCSCZUCCSJDTLNU-ZHZULCJRSA-N
MW493.45 g/mol
LogP3.03
Rot. Bonds6

About [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate

[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126070765) has the molecular formula C23H15N3O8S and a molecular weight of 493.45 g/mol. Its IUPAC name is [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
PubChem CID126070765
Molecular FormulaC23H15N3O8S
Molecular Weight493.45 g/mol
Exact Mass493.06
IUPAC Name[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
SMILESO=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cccc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H15N3O8S/c27-21-20(22(28)25(23(29)24-21)16-9-11-17(12-10-16)26(30)31)14-15-5-4-6-18(13-15)34-35(32,33)19-7-2-1-3-8-19/h1-14H,(H,24,27,29)/b20-14-
InChIKeyCSCZUCCSJDTLNU-ZHZULCJRSA-N
XLogP3.03
TPSA152.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071731
[3-[(Z)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126073974
[3-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126072331
[3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126080602
2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126267182
1-(4-chlorophenyl)-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3964386
[2,6-dibromo-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126073062
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2880215
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873247
[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126077855
(5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126223846
[2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126074823

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (CID 126070765) is [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cccc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is CSCZUCCSJDTLNU-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H15N3O8S/c27-21-20(22(28)25(23(29)24-21)16-9-11-17(12-10-16)26(30)31)14-15-5-4-6-18(13-15)34-35(32,33)19-7-2-1-3-8-19/h1-14H,(H,24,27,29)/b20-14-.
What are the key properties of [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?
[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 493.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126070765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).