N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide

C9H20BrNO4S2 — CID 106118413

IUPACN-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide
SMILESCCCC(CCBr)CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H20BrNO4S2/c1-3-4-9(5-6-10)7-11-17(14,15)8-16(2,12)13/h9,11H,3-8H2,1-2H3
InChIKeyXSMHNVQBZKRWBV-UHFFFAOYSA-N
MW350.30 g/mol
LogP1.11
Rot. Bonds9

About N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide

N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 106118413) has the molecular formula C9H20BrNO4S2 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide
PubChem CID106118413
Molecular FormulaC9H20BrNO4S2
Molecular Weight350.30 g/mol
Exact Mass349.00
IUPAC NameN-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide
SMILESCCCC(CCBr)CNS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H20BrNO4S2/c1-3-4-9(5-6-10)7-11-17(14,15)8-16(2,12)13/h9,11H,3-8H2,1-2H3
InChIKeyXSMHNVQBZKRWBV-UHFFFAOYSA-N
XLogP1.11
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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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Related Compounds

N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82841995
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-(2-ethylhexyl)methanesulfonamide
CID 83086057
1-bromo-N-(5-methylhexyl)methanesulfonamide
CID 83086197
N-[[1-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 103969995
N-[2-(2-aminoethyl)pentyl]-1-methylsulfonylmethanesulfonamide
CID 106116372

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide (CID 106118413) is N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide is CCCC(CCBr)CNS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is XSMHNVQBZKRWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO4S2/c1-3-4-9(5-6-10)7-11-17(14,15)8-16(2,12)13/h9,11H,3-8H2,1-2H3.
What are the key properties of N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide?
N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 350.30 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 106118413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).