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

C9H20BrNO2S — CID 83084423

IUPAC1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)CBr
InChIInChI=1S/C9H20BrNO2S/c1-8(2,3)6-9(4,5)11-14(12,13)7-10/h11H,6-7H2,1-5H3
InChIKeyJAHVHKYGJLDTNR-UHFFFAOYSA-N
MW286.24 g/mol
LogP2.47
Rot. Bonds4

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 Name1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
PubChem CID83084423
Molecular FormulaC9H20BrNO2S
Molecular Weight286.24 g/mol
Exact Mass285.04
IUPAC Name1-bromo-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)CBr
InChIInChI=1S/C9H20BrNO2S/c1-8(2,3)6-9(4,5)11-14(12,13)7-10/h11H,6-7H2,1-5H3
InChIKeyJAHVHKYGJLDTNR-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).