5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

C21H22N2O8S — CID 20636149

IUPAC5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
SMILESCCOCCC1(Oc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C21H22N2O8S/c1-3-29-13-12-21(18(24)22-20(26)23-19(21)25)31-16-6-4-14(5-7-16)30-15-8-10-17(11-9-15)32(2,27)28/h4-11H,3,12-13H2,1-2H3,(H2,22,23,24,25,26)
InChIKeySHISYUWYQPLRTA-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.79
Rot. Bonds9

About 5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione (PubChem CID 20636149) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
PubChem CID20636149
Molecular FormulaC21H22N2O8S
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC Name5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
SMILESCCOCCC1(Oc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C21H22N2O8S/c1-3-29-13-12-21(18(24)22-20(26)23-19(21)25)31-16-6-4-14(5-7-16)30-15-8-10-17(11-9-15)32(2,27)28/h4-11H,3,12-13H2,1-2H3,(H2,22,23,24,25,26)
InChIKeySHISYUWYQPLRTA-UHFFFAOYSA-N
XLogP1.79
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione (CID 20636149) is 5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione is CCOCCC1(Oc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione?
The InChIKey is SHISYUWYQPLRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S/c1-3-29-13-12-21(18(24)22-20(26)23-19(21)25)31-16-6-4-14(5-7-16)30-15-8-10-17(11-9-15)32(2,27)28/h4-11H,3,12-13H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione?
5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione has a molecular weight of 462.48 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethyl)-5-[4-(4-methylsulfonylphenoxy)phenoxy]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 20636149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).