1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione

C22H24N2O7S — CID 3783694

IUPAC1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(S(=O)(=O)N2C(=O)CC(=O)N(Cc3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C22H24N2O7S/c1-3-13-31-18-9-11-19(12-10-18)32(28,29)24-21(26)14-20(25)23(22(24)27)15-16-5-7-17(8-6-16)30-4-2/h5-12H,3-4,13-15H2,1-2H3
InChIKeyDRQPJQUWVXCMPZ-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.94
Rot. Bonds9

About 1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione

1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione (PubChem CID 3783694) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione
PubChem CID3783694
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(S(=O)(=O)N2C(=O)CC(=O)N(Cc3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C22H24N2O7S/c1-3-13-31-18-9-11-19(12-10-18)32(28,29)24-21(26)14-20(25)23(22(24)27)15-16-5-7-17(8-6-16)30-4-2/h5-12H,3-4,13-15H2,1-2H3
InChIKeyDRQPJQUWVXCMPZ-UHFFFAOYSA-N
XLogP2.94
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione (CID 3783694) is 1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione is CCCOc1ccc(S(=O)(=O)N2C(=O)CC(=O)N(Cc3ccc(OCC)cc3)C2=O)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DRQPJQUWVXCMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-3-13-31-18-9-11-19(12-10-18)32(28,29)24-21(26)14-20(25)23(22(24)27)15-16-5-7-17(8-6-16)30-4-2/h5-12H,3-4,13-15H2,1-2H3.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione?
1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione has a molecular weight of 460.51 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-(4-propoxyphenyl)sulfonyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3783694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).