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

C19H25BrN4O6S — CID 18561370

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

N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide (PubChem CID 18561370) has the molecular formula C19H25BrN4O6S and a molecular weight of 517.40 g/mol. Its IUPAC name is N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide.

Molecular Properties

• Compound Name: N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
• PubChem CID: 18561370
• Molecular Formula: C19H25BrN4O6S
• Molecular Weight: 517.40 g/mol
• Exact Mass: 516.07
• IUPAC Name: N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
• SMILES: O=C(NCCCN1CCCC1=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C19H25BrN4O6S/c20-14-4-6-15(7-5-14)31(28,29)24-11-12-30-17(24)13-22-19(27)18(26)21-8-2-10-23-9-1-3-16(23)25/h4-7,17H,1-3,8-13H2,(H,21,26)(H,22,27)
• InChIKey: MGCUPKWJDHTLOK-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.40
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide?

The IUPAC name of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide (CID 18561370) is N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide.

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

The canonical SMILES for N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide is O=C(NCCCN1CCCC1=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-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide?

The InChIKey is MGCUPKWJDHTLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O6S/c20-14-4-6-15(7-5-14)31(28,29)24-11-12-30-17(24)13-22-19(27)18(26)21-8-2-10-23-9-1-3-16(23)25/h4-7,17H,1-3,8-13H2,(H,21,26)(H,22,27).

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

N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide has a molecular weight of 517.40 g/mol, XLogP of 0.04, 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-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide is sourced from PubChem (CID 18561370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).