N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide

C6H13Br2NO4S2 — CID 82842296

IUPACN-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide
SMILESCC(CBr)(CBr)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H13Br2NO4S2/c1-6(3-7,4-8)9-15(12,13)5-14(2,10)11/h9H,3-5H2,1-2H3
InChIKeyASHFRALGEICOTI-UHFFFAOYSA-N
MW387.12 g/mol
LogP0.46
Rot. Bonds6

About N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide

N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide (PubChem CID 82842296) has the molecular formula C6H13Br2NO4S2 and a molecular weight of 387.12 g/mol. Its IUPAC name is N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide
PubChem CID82842296
Molecular FormulaC6H13Br2NO4S2
Molecular Weight387.12 g/mol
Exact Mass384.87
IUPAC NameN-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide
SMILESCC(CBr)(CBr)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H13Br2NO4S2/c1-6(3-7,4-8)9-15(12,13)5-14(2,10)11/h9H,3-5H2,1-2H3
InChIKeyASHFRALGEICOTI-UHFFFAOYSA-N
XLogP0.46
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.12
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-dibromo-2-methylpropan-2-yl)-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-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide (CID 82842296) is N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide is CC(CBr)(CBr)NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is ASHFRALGEICOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Br2NO4S2/c1-6(3-7,4-8)9-15(12,13)5-14(2,10)11/h9H,3-5H2,1-2H3.
What are the key properties of N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide?
N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 387.12 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).