1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide

C7H16BrNO3S — CID 83086798

IUPAC1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)CBr
InChIInChI=1S/C7H16BrNO3S/c1-3-7(10,4-2)5-9-13(11,12)6-8/h9-10H,3-6H2,1-2H3
InChIKeyZOQPGPOQDZHLEZ-UHFFFAOYSA-N
MW274.18 g/mol
LogP0.81
Rot. Bonds6

About 1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide

1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide (PubChem CID 83086798) has the molecular formula C7H16BrNO3S and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide
PubChem CID83086798
Molecular FormulaC7H16BrNO3S
Molecular Weight274.18 g/mol
Exact Mass273.00
IUPAC Name1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)CBr
InChIInChI=1S/C7H16BrNO3S/c1-3-7(10,4-2)5-9-13(11,12)6-8/h9-10H,3-6H2,1-2H3
InChIKeyZOQPGPOQDZHLEZ-UHFFFAOYSA-N
XLogP0.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 50.81
H-Bond Donors ≤ 52
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-(2-ethyl-2-hydroxybutyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide (CID 83086798) is 1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide is CCC(O)(CC)CNS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide?
The InChIKey is ZOQPGPOQDZHLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO3S/c1-3-7(10,4-2)5-9-13(11,12)6-8/h9-10H,3-6H2,1-2H3.
What are the key properties of 1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide?
1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide has a molecular weight of 274.18 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2-ethyl-2-hydroxybutyl)methanesulfonamide is sourced from PubChem (CID 83086798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).