(4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate

C18H18N2O5S — CID 78459646

IUPAC(4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
SMILESCN1CC(S(=O)(=O)Oc2ccc(-c3ccccc3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C18H18N2O5S/c1-19-12-16(17(21)20(2)18(19)22)26(23,24)25-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3
InChIKeyLBYDBQQLARLXOQ-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.95
Rot. Bonds4

About (4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate

(4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate (PubChem CID 78459646) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate.

Molecular Properties

Compound Name(4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
PubChem CID78459646
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
SMILESCN1CC(S(=O)(=O)Oc2ccc(-c3ccccc3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C18H18N2O5S/c1-19-12-16(17(21)20(2)18(19)22)26(23,24)25-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3
InChIKeyLBYDBQQLARLXOQ-UHFFFAOYSA-N
XLogP1.95
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The IUPAC name of (4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate (CID 78459646) is (4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate.
What is the SMILES notation for (4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The canonical SMILES for (4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate is CN1CC(S(=O)(=O)Oc2ccc(-c3ccccc3)cc2)C(=O)N(C)C1=O.
What is the InChIKey of (4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The InChIKey is LBYDBQQLARLXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-19-12-16(17(21)20(2)18(19)22)26(23,24)25-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3.
What are the key properties of (4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
(4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate has a molecular weight of 374.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate is sourced from PubChem (CID 78459646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).