N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide

C8H18BrNO4S2 — CID 82841993

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

About N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide

N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82841993) has the molecular formula C8H18BrNO4S2 and a molecular weight of 336.27 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide
PubChem CID82841993
Molecular FormulaC8H18BrNO4S2
Molecular Weight336.27 g/mol
Exact Mass334.99
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H18BrNO4S2/c1-4-8(5-2,6-9)10-16(13,14)7-15(3,11)12/h10H,4-7H2,1-3H3
InChIKeyALKLETWYRQWZDS-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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Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide (CID 82841993) is N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide is CCC(CC)(CBr)NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is ALKLETWYRQWZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO4S2/c1-4-8(5-2,6-9)10-16(13,14)7-15(3,11)12/h10H,4-7H2,1-3H3.
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide?
N-[3-(bromomethyl)pentan-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-[3-(bromomethyl)pentan-3-yl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82841993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).