N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide

C6H14BrNO4S2 — CID 82843295

IUPACN-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide
SMILESCC(CBr)CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H14BrNO4S2/c1-6(3-7)4-8-14(11,12)5-13(2,9)10/h6,8H,3-5H2,1-2H3
InChIKeyOWOCTZKHXILKFU-UHFFFAOYSA-N
MW308.22 g/mol
LogP-0.06
Rot. Bonds6

About N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide

N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide (PubChem CID 82843295) has the molecular formula C6H14BrNO4S2 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide
PubChem CID82843295
Molecular FormulaC6H14BrNO4S2
Molecular Weight308.22 g/mol
Exact Mass306.95
IUPAC NameN-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide
SMILESCC(CBr)CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H14BrNO4S2/c1-6(3-7)4-8-14(11,12)5-13(2,9)10/h6,8H,3-5H2,1-2H3
InChIKeyOWOCTZKHXILKFU-UHFFFAOYSA-N
XLogP-0.06
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 5-0.06
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-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide (CID 82843295) is N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide is CC(CBr)CNS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is OWOCTZKHXILKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BrNO4S2/c1-6(3-7)4-8-14(11,12)5-13(2,9)10/h6,8H,3-5H2,1-2H3.
What are the key properties of N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide?
N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 308.22 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82843295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).