(3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide

C26H38N2O8S — CID 59032170

About (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide

(3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide (PubChem CID 59032170) has the molecular formula C26H38N2O8S and a molecular weight of 538.66 g/mol. Its IUPAC name is (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide
• PubChem CID: 59032170
• Molecular Formula: C26H38N2O8S
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.23
• IUPAC Name: (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide
• SMILES: COCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)NS(=O)(=O)N[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C26H38N2O8S/c1-31-13-15-33-19-35-25-23(17-21-9-5-3-6-10-21)27-37(29,30)28-24(18-22-11-7-4-8-12-22)26(25)36-20-34-16-14-32-2/h3-12,23-28H,13-20H2,1-2H3/t23-,24-,25+,26+/m1/s1
• InChIKey: YLMICMDHLRHMFZ-XPGKHFPBSA-N
• XLogP: 1.66
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide?

The IUPAC name of (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide (CID 59032170) is (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide.

What is the SMILES notation for (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide?

The canonical SMILES for (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide is COCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)NS(=O)(=O)N[C@@H]1Cc1ccccc1.

What is the InChIKey of (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide?

The InChIKey is YLMICMDHLRHMFZ-XPGKHFPBSA-N. The full InChI is InChI=1S/C26H38N2O8S/c1-31-13-15-33-19-35-25-23(17-21-9-5-3-6-10-21)27-37(29,30)28-24(18-22-11-7-4-8-12-22)26(25)36-20-34-16-14-32-2/h3-12,23-28H,13-20H2,1-2H3/t23-,24-,25+,26+/m1/s1.

What are the key properties of (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide?

(3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide has a molecular weight of 538.66 g/mol, XLogP of 1.66, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)-1,2,7-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 59032170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).