N-(2-bromoethyl)-N-methylethanesulfonamide

C5H12BrNO2S — CID 80669762

IUPACN-(2-bromoethyl)-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)CCBr
InChIInChI=1S/C5H12BrNO2S/c1-3-10(8,9)7(2)5-4-6/h3-5H2,1-2H3
InChIKeyILONWAGXFCPXQB-UHFFFAOYSA-N
MW230.13 g/mol
LogP0.66
Rot. Bonds4

About N-(2-bromoethyl)-N-methylethanesulfonamide

N-(2-bromoethyl)-N-methylethanesulfonamide (PubChem CID 80669762) has the molecular formula C5H12BrNO2S and a molecular weight of 230.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-methylethanesulfonamide
PubChem CID80669762
Molecular FormulaC5H12BrNO2S
Molecular Weight230.13 g/mol
Exact Mass228.98
IUPAC NameN-(2-bromoethyl)-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)CCBr
InChIInChI=1S/C5H12BrNO2S/c1-3-10(8,9)7(2)5-4-6/h3-5H2,1-2H3
InChIKeyILONWAGXFCPXQB-UHFFFAOYSA-N
XLogP0.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromoethyl)-N-methylethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-methylethanesulfonamide (CID 80669762) is N-(2-bromoethyl)-N-methylethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-methylethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-methylethanesulfonamide is CCS(=O)(=O)N(C)CCBr.
What is the InChIKey of N-(2-bromoethyl)-N-methylethanesulfonamide?
The InChIKey is ILONWAGXFCPXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BrNO2S/c1-3-10(8,9)7(2)5-4-6/h3-5H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-methylethanesulfonamide?
N-(2-bromoethyl)-N-methylethanesulfonamide has a molecular weight of 230.13 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-methylethanesulfonamide is sourced from PubChem (CID 80669762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).