1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide

C₉H₂₀BrNO₂S — CID 83084423

About 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide

1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide (PubChem CID 83084423) has the molecular formula C₉H₂₀BrNO₂S and a molecular weight of 286.24 g/mol. Its IUPAC name is 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide.

Molecular Properties

• Compound Name: 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
• PubChem CID: 83084423
• Molecular Formula: C₉H₂₀BrNO₂S
• Molecular Weight: 286.24 g/mol
• Exact Mass: 285.04
• IUPAC Name: 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
• SMILES: CC(C)(C)CC(C)(C)NS(=O)(=O)CBr
• InChI: InChI=1S/C9H20BrNO2S/c1-8(2,3)6-9(4,5)11-14(12,13)7-10/h11H,6-7H2,1-5H3
• InChIKey: JAHVHKYGJLDTNR-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.24
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?

The IUPAC name of 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide (CID 83084423) is 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide.

What is the SMILES notation for 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?

The canonical SMILES for 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide is CC(C)(C)CC(C)(C)NS(=O)(=O)CBr.

What is the InChIKey of 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?

The InChIKey is JAHVHKYGJLDTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO2S/c1-8(2,3)6-9(4,5)11-14(12,13)7-10/h11H,6-7H2,1-5H3.

What are the key properties of 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?

1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide has a molecular weight of 286.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide is sourced from PubChem (CID 83084423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 83084423 — identifiers, structure, computed properties (public domain)

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