N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide

C21H24BrN3O6S — CID 12005846

About N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide

N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide (PubChem CID 12005846) has the molecular formula C21H24BrN3O6S and a molecular weight of 526.41 g/mol. Its IUPAC name is N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
• PubChem CID: 12005846
• Molecular Formula: C21H24BrN3O6S
• Molecular Weight: 526.41 g/mol
• Exact Mass: 525.06
• IUPAC Name: N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
• SMILES: COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C21H24BrN3O6S/c1-30-18-5-3-2-4-15(18)10-11-23-20(26)21(27)24-14-19-25(12-13-31-19)32(28,29)17-8-6-16(22)7-9-17/h2-9,19H,10-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: YFOKZIALXYIBGU-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.41
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide?

The IUPAC name of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide (CID 12005846) is N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide.

What is the SMILES notation for N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide?

The canonical SMILES for N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide is COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide?

The InChIKey is YFOKZIALXYIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O6S/c1-30-18-5-3-2-4-15(18)10-11-23-20(26)21(27)24-14-19-25(12-13-31-19)32(28,29)17-8-6-16(22)7-9-17/h2-9,19H,10-14H2,1H3,(H,23,26)(H,24,27).

What are the key properties of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide?

N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide has a molecular weight of 526.41 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 12005846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).