N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide

C8H18BrNO4S2 — CID 106158691

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

About N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide

N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide (PubChem CID 106158691) has the molecular formula C8H18BrNO4S2 and a molecular weight of 336.27 g/mol. Its IUPAC name is N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide
PubChem CID106158691
Molecular FormulaC8H18BrNO4S2
Molecular Weight336.27 g/mol
Exact Mass334.99
IUPAC NameN-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide
SMILESCC(CBr)CCCNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H18BrNO4S2/c1-8(6-9)4-3-5-10-16(13,14)7-15(2,11)12/h8,10H,3-7H2,1-2H3
InChIKeyJVXBAEREEQATEC-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-2-cyclopropylethyl)-1-methylsulfonylmethanesulfonamide
CID 82842094
N-(1-bromo-3-methylbutan-2-yl)-1-methylsulfonylmethanesulfonamide
CID 82842193
N-(4-bromo-2-methylbutyl)-1-methylsulfonylmethanesulfonamide
CID 82842293
N-[[2-(bromomethyl)cyclopentyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82842294
N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82842391
N-(1-bromo-4-methylpentan-2-yl)-1-methylsulfonylmethanesulfonamide
CID 82842986
N-[(2-bromocyclohexyl)methyl]-1-methylsulfonylmethanesulfonamide
CID 82843086
N-[(2-bromocyclopentyl)methyl]-1-methylsulfonylmethanesulfonamide
CID 82843293
N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide
CID 82843498
1-bromo-N-(5-methylhexyl)methanesulfonamide
CID 83086197
N-[2-(2-bromoethyl)pentyl]-2-methylsulfonylethanesulfonamide
CID 106118394
N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide
CID 106118413

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide (CID 106158691) is N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide is CC(CBr)CCCNS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is JVXBAEREEQATEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO4S2/c1-8(6-9)4-3-5-10-16(13,14)7-15(2,11)12/h8,10H,3-7H2,1-2H3.
What are the key properties of N-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide?
N-(5-bromo-4-methylpentyl)-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-(5-bromo-4-methylpentyl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 106158691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).