N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide

C8H18BrNO4S2 — CID 106169946

IUPACN-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H18BrNO4S2/c1-4-8(2,5-6-9)10-16(13,14)7-15(3,11)12/h10H,4-7H2,1-3H3
InChIKeyRZPRPYSKVACKIY-UHFFFAOYSA-N
MW336.27 g/mol
LogP0.86
Rot. Bonds7

About N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide

N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide (PubChem CID 106169946) has the molecular formula C8H18BrNO4S2 and a molecular weight of 336.27 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide
PubChem CID106169946
Molecular FormulaC8H18BrNO4S2
Molecular Weight336.27 g/mol
Exact Mass334.99
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H18BrNO4S2/c1-4-8(2,5-6-9)10-16(13,14)7-15(3,11)12/h10H,4-7H2,1-3H3
InChIKeyRZPRPYSKVACKIY-UHFFFAOYSA-N
XLogP0.86
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide
CID 82841993
N-(1,3-dibromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide
CID 82842296
N-[1-(bromomethyl)cyclopentyl]-1-methylsulfonylmethanesulfonamide
CID 82842892
N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide
CID 82843392
N-(1-bromo-2-methylbutan-2-yl)-1-methylsulfonylmethanesulfonamide
CID 82843393
N-(1-bromo-2-methylpropan-2-yl)-1-methylsulfonylmethanesulfonamide
CID 82843395
N-(4-bromo-2-ethylbutyl)-1-methylsulfonylmethanesulfonamide
CID 82843498
1-bromo-N-(3-ethylpentan-3-yl)methanesulfonamide
CID 83086589
N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylethanesulfonamide
CID 106169863
N-(1-bromo-3-methylpentan-3-yl)methanesulfonamide
CID 106169961
N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-methylsulfonylmethanesulfonamide
CID 107868341
N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide
CID 114294052

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide (CID 106169946) is N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide is CCC(C)(CCBr)NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is RZPRPYSKVACKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO4S2/c1-4-8(2,5-6-9)10-16(13,14)7-15(3,11)12/h10H,4-7H2,1-3H3.
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide?
N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 336.27 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 106169946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).