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

C29H32N2O7S — CID 54646883

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

2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 54646883) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
• PubChem CID: 54646883
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide
• SMILES: COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@@H](CO)[C@@H]2O3)c1
• InChI: InChI=1S/C29H32N2O7S/c1-18(19-7-4-3-5-8-19)30-28(33)16-22-15-25-24-13-20(11-12-26(24)38-29(25)27(17-32)37-22)31-39(34,35)23-10-6-9-21(14-23)36-2/h3-14,18,22,25,27,29,31-32H,15-17H2,1-2H3,(H,30,33)/t18-,22-,25-,27-,29+/m0/s1
• InChIKey: PKJQJWWCHQLIRV-CSNNTDBLSA-N
• XLogP: 3.76
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 54646883) is 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide.

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

The canonical SMILES for 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide is COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@@H](CO)[C@@H]2O3)c1.

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

The InChIKey is PKJQJWWCHQLIRV-CSNNTDBLSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-18(19-7-4-3-5-8-19)30-28(33)16-22-15-25-24-13-20(11-12-26(24)38-29(25)27(17-32)37-22)31-39(34,35)23-10-6-9-21(14-23)36-2/h3-14,18,22,25,27,29,31-32H,15-17H2,1-2H3,(H,30,33)/t18-,22-,25-,27-,29+/m0/s1.

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

2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 552.65 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 54646883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).