N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide

C21H22FN3O7S — CID 42399417

About N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide

N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide (PubChem CID 42399417) has the molecular formula C21H22FN3O7S and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
• PubChem CID: 42399417
• Molecular Formula: C21H22FN3O7S
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.12
• IUPAC Name: N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
• SMILES: O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22FN3O7S/c22-15-3-1-14(2-4-15)12-23-20(26)21(27)24-13-19-25(7-8-32-19)33(28,29)16-5-6-17-18(11-16)31-10-9-30-17/h1-6,11,19H,7-10,12-13H2,(H,23,26)(H,24,27)/t19-/m1/s1
• InChIKey: YDNFPEFQXUVRAS-LJQANCHMSA-N
• XLogP: 0.38
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?

The IUPAC name of N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide (CID 42399417) is N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide.

What is the SMILES notation for N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?

The canonical SMILES for N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide is O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?

The InChIKey is YDNFPEFQXUVRAS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22FN3O7S/c22-15-3-1-14(2-4-15)12-23-20(26)21(27)24-13-19-25(7-8-32-19)33(28,29)16-5-6-17-18(11-16)31-10-9-30-17/h1-6,11,19H,7-10,12-13H2,(H,23,26)(H,24,27)/t19-/m1/s1.

What are the key properties of N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?

N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide has a molecular weight of 479.49 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 42399417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).