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

C22H26N4O9S2 — CID 18561420

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

N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide (PubChem CID 18561420) has the molecular formula C22H26N4O9S2 and a molecular weight of 554.60 g/mol. Its IUPAC name is N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
• PubChem CID: 18561420
• Molecular Formula: C22H26N4O9S2
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.11
• IUPAC Name: N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
• SMILES: NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C22H26N4O9S2/c23-36(29,30)16-3-1-15(2-4-16)7-8-24-21(27)22(28)25-14-20-26(9-10-35-20)37(31,32)17-5-6-18-19(13-17)34-12-11-33-18/h1-6,13,20H,7-12,14H2,(H,24,27)(H,25,28)(H2,23,29,30)
• InChIKey: OPWOYIDSZDPUDL-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 183.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide (CID 18561420) is N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide.

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

The canonical SMILES for N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide is NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.

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

The InChIKey is OPWOYIDSZDPUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O9S2/c23-36(29,30)16-3-1-15(2-4-16)7-8-24-21(27)22(28)25-14-20-26(9-10-35-20)37(31,32)17-5-6-18-19(13-17)34-12-11-33-18/h1-6,13,20H,7-12,14H2,(H,24,27)(H,25,28)(H2,23,29,30).

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

N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide has a molecular weight of 554.60 g/mol, XLogP of -1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide is sourced from PubChem (CID 18561420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).