1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide

C6H14BrNO3S — CID 83086597

IUPAC1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide
SMILESCC(CCCO)NS(=O)(=O)CBr
InChIInChI=1S/C6H14BrNO3S/c1-6(3-2-4-9)8-12(10,11)5-7/h6,8-9H,2-5H2,1H3
InChIKeyXCERNAPPZGXWNI-UHFFFAOYSA-N
MW260.15 g/mol
LogP0.42
Rot. Bonds6

About 1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide

1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide (PubChem CID 83086597) has the molecular formula C6H14BrNO3S and a molecular weight of 260.15 g/mol. Its IUPAC name is 1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide
PubChem CID83086597
Molecular FormulaC6H14BrNO3S
Molecular Weight260.15 g/mol
Exact Mass258.99
IUPAC Name1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide
SMILESCC(CCCO)NS(=O)(=O)CBr
InChIInChI=1S/C6H14BrNO3S/c1-6(3-2-4-9)8-12(10,11)5-7/h6,8-9H,2-5H2,1H3
InChIKeyXCERNAPPZGXWNI-UHFFFAOYSA-N
XLogP0.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 50.42
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-(5-hydroxypentan-2-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide (CID 83086597) is 1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide is CC(CCCO)NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide?
The InChIKey is XCERNAPPZGXWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BrNO3S/c1-6(3-2-4-9)8-12(10,11)5-7/h6,8-9H,2-5H2,1H3.
What are the key properties of 1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide?
1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide has a molecular weight of 260.15 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide is sourced from PubChem (CID 83086597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).