N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide

C7H16BrNO4S2 — CID 82842293

IUPACN-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide
SMILESCC(CCBr)CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C7H16BrNO4S2/c1-7(3-4-8)5-9-15(12,13)6-14(2,10)11/h7,9H,3-6H2,1-2H3
InChIKeyHPLYFRUOHQTLSA-UHFFFAOYSA-N
MW322.25 g/mol
LogP0.33
Rot. Bonds7

About N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide

N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide (PubChem CID 82842293) has the molecular formula C7H16BrNO4S2 and a molecular weight of 322.25 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide
PubChem CID82842293
Molecular FormulaC7H16BrNO4S2
Molecular Weight322.25 g/mol
Exact Mass320.97
IUPAC NameN-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide
SMILESCC(CCBr)CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C7H16BrNO4S2/c1-7(3-4-8)5-9-15(12,13)6-14(2,10)11/h7,9H,3-6H2,1-2H3
InChIKeyHPLYFRUOHQTLSA-UHFFFAOYSA-N
XLogP0.33
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide (CID 82842293) is N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide is CC(CCBr)CNS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is HPLYFRUOHQTLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO4S2/c1-7(3-4-8)5-9-15(12,13)6-14(2,10)11/h7,9H,3-6H2,1-2H3.
What are the key properties of N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide?
N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 322.25 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).