1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide

C7H14BrNO3S — CID 83084360

IUPAC1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)CBr
InChIInChI=1S/C7H14BrNO3S/c1-9(13(10,11)6-8)7-2-4-12-5-3-7/h7H,2-6H2,1H3
InChIKeyQBAWZTBQBYWSQL-UHFFFAOYSA-N
MW272.16 g/mol
LogP0.78
Rot. Bonds3

About 1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide

1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide (PubChem CID 83084360) has the molecular formula C7H14BrNO3S and a molecular weight of 272.16 g/mol. Its IUPAC name is 1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide
PubChem CID83084360
Molecular FormulaC7H14BrNO3S
Molecular Weight272.16 g/mol
Exact Mass270.99
IUPAC Name1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)CBr
InChIInChI=1S/C7H14BrNO3S/c1-9(13(10,11)6-8)7-2-4-12-5-3-7/h7H,2-6H2,1H3
InChIKeyQBAWZTBQBYWSQL-UHFFFAOYSA-N
XLogP0.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-N-(oxan-4-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide (CID 83084360) is 1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide is CN(C1CCOCC1)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The InChIKey is QBAWZTBQBYWSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO3S/c1-9(13(10,11)6-8)7-2-4-12-5-3-7/h7H,2-6H2,1H3.
What are the key properties of 1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide?
1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide has a molecular weight of 272.16 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-methyl-N-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 83084360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).