N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide

C9H20BrNO4S2 — CID 106255938

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide
SMILESCCC(CC)(CBr)CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H20BrNO4S2/c1-4-9(5-2,6-10)7-11-17(14,15)8-16(3,12)13/h11H,4-8H2,1-3H3
InChIKeyKQAGCFGWMCKIPN-UHFFFAOYSA-N
MW350.30 g/mol
LogP1.11
Rot. Bonds8

About N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide

N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 106255938) has the molecular formula C9H20BrNO4S2 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide
PubChem CID106255938
Molecular FormulaC9H20BrNO4S2
Molecular Weight350.30 g/mol
Exact Mass349.00
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide
SMILESCCC(CC)(CBr)CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H20BrNO4S2/c1-4-9(5-2,6-10)7-11-17(14,15)8-16(3,12)13/h11H,4-8H2,1-3H3
InChIKeyKQAGCFGWMCKIPN-UHFFFAOYSA-N
XLogP1.11
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 51.11
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-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide (CID 106255938) is N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide is CCC(CC)(CBr)CNS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is KQAGCFGWMCKIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO4S2/c1-4-9(5-2,6-10)7-11-17(14,15)8-16(3,12)13/h11H,4-8H2,1-3H3.
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide?
N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 350.30 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 106255938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).