2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide

About 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 53382630) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name	2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID	53382630
Molecular Formula	C23H28N2O7S
Molecular Weight	476.55 g/mol
Exact Mass	476.16
IUPAC Name	2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILES	COc1ccc(CNC(=O)C[C@@H]2C=C[C@@H](NS(=O)(=O)c3cccc(OC)c3)[C@@H](CO)O2)cc1
InChI	InChI=1S/C23H28N2O7S/c1-30-17-8-6-16(7-9-17)14-24-23(27)13-19-10-11-21(22(15-26)32-19)25-33(28,29)20-5-3-4-18(12-20)31-2/h3-12,19,21-22,25-26H,13-15H2,1-2H3,(H,24,27)/t19-,21+,22+/m0/s1
InChIKey	MLJBZLPMBUIYBB-KSEOMHKRSA-N
XLogP	1.37
TPSA	123.19 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 53382630) is 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@@H]2C=C[C@@H](NS(=O)(=O)c3cccc(OC)c3)[C@@H](CO)O2)cc1.

What is the InChIKey of 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is MLJBZLPMBUIYBB-KSEOMHKRSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-30-17-8-6-16(7-9-17)14-24-23(27)13-19-10-11-21(22(15-26)32-19)25-33(28,29)20-5-3-4-18(12-20)31-2/h3-12,19,21-22,25-26H,13-15H2,1-2H3,(H,24,27)/t19-,21+,22+/m0/s1.

What are the key properties of 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 476.55 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 53382630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).