2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide

C23H28N2O7S — CID 54646607

About 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide

2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 54646607) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 54646607
• Molecular Formula: C23H28N2O7S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1
• InChI: InChI=1S/C23H28N2O7S/c1-30-10-9-24-22(27)13-16-12-19-18-11-15(25-33(28,29)17-5-3-2-4-6-17)7-8-20(18)32-23(19)21(14-26)31-16/h2-8,11,16,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t16-,19+,21-,23-/m0/s1
• InChIKey: GQLDDSCVBIFPRR-RZNKLVQRSA-N
• XLogP: 1.63
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide (CID 54646607) is 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1.

What is the InChIKey of 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is GQLDDSCVBIFPRR-RZNKLVQRSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-30-10-9-24-22(27)13-16-12-19-18-11-15(25-33(28,29)17-5-3-2-4-6-17)7-8-20(18)32-23(19)21(14-26)31-16/h2-8,11,16,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t16-,19+,21-,23-/m0/s1.

What are the key properties of 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?

2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 476.55 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 54646607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).