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

C22H26N2O6S — CID 54648762

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

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide (PubChem CID 54648762) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide
• PubChem CID: 54648762
• Molecular Formula: C22H26N2O6S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.15
• IUPAC Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccc3)O[C@@H](CO)[C@H]1O2
• InChI: InChI=1S/C22H26N2O6S/c1-31(27,28)24-15-7-8-19-17(9-15)18-10-16(29-20(13-25)22(18)30-19)11-21(26)23-12-14-5-3-2-4-6-14/h2-9,16,18,20,22,24-25H,10-13H2,1H3,(H,23,26)/t16-,18+,20-,22-/m0/s1
• InChIKey: WOQKOFDJVRNJKU-UPSSIMKTSA-N
• XLogP: 1.76
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide (CID 54648762) is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide.

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

The canonical SMILES for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide is CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccc3)O[C@@H](CO)[C@H]1O2.

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

The InChIKey is WOQKOFDJVRNJKU-UPSSIMKTSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-31(27,28)24-15-7-8-19-17(9-15)18-10-16(29-20(13-25)22(18)30-19)11-21(26)23-12-14-5-3-2-4-6-14/h2-9,16,18,20,22,24-25H,10-13H2,1H3,(H,23,26)/t16-,18+,20-,22-/m0/s1.

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

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide has a molecular weight of 446.53 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide is sourced from PubChem (CID 54648762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).