N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide

C7H15Br2NO4S2 — CID 107868341

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C7H15Br2NO4S2/c1-3-7(4-8,5-9)10-16(13,14)6-15(2,11)12/h10H,3-6H2,1-2H3
InChIKeyYHBHTOTUUXJKQA-UHFFFAOYSA-N
MW401.14 g/mol
LogP0.85
Rot. Bonds7

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide (PubChem CID 107868341) has the molecular formula C7H15Br2NO4S2 and a molecular weight of 401.14 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide
PubChem CID107868341
Molecular FormulaC7H15Br2NO4S2
Molecular Weight401.14 g/mol
Exact Mass398.88
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C7H15Br2NO4S2/c1-3-7(4-8,5-9)10-16(13,14)6-15(2,11)12/h10H,3-6H2,1-2H3
InChIKeyYHBHTOTUUXJKQA-UHFFFAOYSA-N
XLogP0.85
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.14
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide (CID 107868341) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide is CCC(CBr)(CBr)NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is YHBHTOTUUXJKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Br2NO4S2/c1-3-7(4-8,5-9)10-16(13,14)6-15(2,11)12/h10H,3-6H2,1-2H3.
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 401.14 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 107868341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).