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

C17H11ClN2O6S — CID 126078277

IUPAC[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
SMILESO=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C(=O)N1
InChIInChI=1S/C17H11ClN2O6S/c18-13-9-10(8-12-15(21)19-17(23)20-16(12)22)6-7-14(13)26-27(24,25)11-4-2-1-3-5-11/h1-9H,(H2,19,20,21,22,23)
InChIKeyQLWWPQDPWUDNIB-UHFFFAOYSA-N
MW406.80 g/mol
LogP1.86
Rot. Bonds4

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

[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate (PubChem CID 126078277) has the molecular formula C17H11ClN2O6S and a molecular weight of 406.80 g/mol. Its IUPAC name is [2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
PubChem CID126078277
Molecular FormulaC17H11ClN2O6S
Molecular Weight406.80 g/mol
Exact Mass406.00
IUPAC Name[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
SMILESO=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C(=O)N1
InChIInChI=1S/C17H11ClN2O6S/c18-13-9-10(8-12-15(21)19-17(23)20-16(12)22)6-7-14(13)26-27(24,25)11-4-2-1-3-5-11/h1-9H,(H2,19,20,21,22,23)
InChIKeyQLWWPQDPWUDNIB-UHFFFAOYSA-N
XLogP1.86
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 51.86
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'}

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Related Compounds

[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077371
[2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126081118
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2267364
[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076865
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
[2-bromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126074761
[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126083256
N-(2-chlorophenyl)-2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126278908
[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126074921
[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126076053
[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126075569
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020637

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate (CID 126078277) is [2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate is O=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C(=O)N1.
What is the InChIKey of [2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate?
The InChIKey is QLWWPQDPWUDNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O6S/c18-13-9-10(8-12-15(21)19-17(23)20-16(12)22)6-7-14(13)26-27(24,25)11-4-2-1-3-5-11/h1-9H,(H2,19,20,21,22,23).
What are the key properties of [2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate?
[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 406.80 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126078277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).