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

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

N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54644368) has the molecular formula C22H25FN2O6S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound Name	N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID	54644368
Molecular Formula	C22H25FN2O6S
Molecular Weight	464.52 g/mol
Exact Mass	464.14
IUPAC Name	N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILES	COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO
InChI	InChI=1S/C22H25FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-11,17-18,20,25-26H,12-14H2,1H3,(H,24,27)/t17-,18-,20+/m0/s1
InChIKey	PKPIREOTZQXIQR-CMKODMSKSA-N
XLogP	1.50
TPSA	113.96 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54644368) is N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

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

The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO.

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

The InChIKey is PKPIREOTZQXIQR-CMKODMSKSA-N. The full InChI is InChI=1S/C22H25FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-11,17-18,20,25-26H,12-14H2,1H3,(H,24,27)/t17-,18-,20+/m0/s1.

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

N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 464.52 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54644368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).