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

C8H18BrNO4S2 — CID 82843498

IUPACN-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide
SMILESCCC(CCBr)CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H18BrNO4S2/c1-3-8(4-5-9)6-10-16(13,14)7-15(2,11)12/h8,10H,3-7H2,1-2H3
InChIKeyIOJFDCQOQCZENL-UHFFFAOYSA-N
MW336.27 g/mol
LogP0.72
Rot. Bonds8

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

N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide (PubChem CID 82843498) has the molecular formula C8H18BrNO4S2 and a molecular weight of 336.27 g/mol. Its IUPAC name is N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide
PubChem CID82843498
Molecular FormulaC8H18BrNO4S2
Molecular Weight336.27 g/mol
Exact Mass334.99
IUPAC NameN-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide
SMILESCCC(CCBr)CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H18BrNO4S2/c1-3-8(4-5-9)6-10-16(13,14)7-15(2,11)12/h8,10H,3-7H2,1-2H3
InChIKeyIOJFDCQOQCZENL-UHFFFAOYSA-N
XLogP0.72
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 50.72
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-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide (CID 82843498) is N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide is CCC(CCBr)CNS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is IOJFDCQOQCZENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO4S2/c1-3-8(4-5-9)6-10-16(13,14)7-15(2,11)12/h8,10H,3-7H2,1-2H3.
What are the key properties of N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide?
N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 336.27 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82843498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).