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

C23H28N2O7S — CID 54646102

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

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide (PubChem CID 54646102) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
• PubChem CID: 54646102
• Molecular Formula: C23H28N2O7S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]2O3)cc1
• InChI: InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-10-14(4-9-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-7-5-15(30-3)6-8-17/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19+,21-,23-/m0/s1
• InChIKey: GJVLYDQXVFQAHZ-RZNKLVQRSA-N
• XLogP: 1.97
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide (CID 54646102) is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]2O3)cc1.

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

The InChIKey is GJVLYDQXVFQAHZ-RZNKLVQRSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-10-14(4-9-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-7-5-15(30-3)6-8-17/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19+,21-,23-/m0/s1.

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

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide has a molecular weight of 476.55 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 54646102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).