2-bromo-N-methylethanesulfonamide

C3H8BrNO2S — CID 84670420

IUPAC2-bromo-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCBr
InChIInChI=1S/C3H8BrNO2S/c1-5-8(6,7)3-2-4/h5H,2-3H2,1H3
InChIKeyAEHJCKTYLDYJIK-UHFFFAOYSA-N
MW202.07 g/mol
LogP-0.07
Rot. Bonds3

About 2-bromo-N-methylethanesulfonamide

2-bromo-N-methylethanesulfonamide (PubChem CID 84670420) has the molecular formula C3H8BrNO2S and a molecular weight of 202.07 g/mol. Its IUPAC name is 2-bromo-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-bromo-N-methylethanesulfonamide
PubChem CID84670420
Molecular FormulaC3H8BrNO2S
Molecular Weight202.07 g/mol
Exact Mass200.95
IUPAC Name2-bromo-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCBr
InChIInChI=1S/C3H8BrNO2S/c1-5-8(6,7)3-2-4/h5H,2-3H2,1H3
InChIKeyAEHJCKTYLDYJIK-UHFFFAOYSA-N
XLogP-0.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.07
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
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 2-bromo-N-methylethanesulfonamide?
The IUPAC name of 2-bromo-N-methylethanesulfonamide (CID 84670420) is 2-bromo-N-methylethanesulfonamide.
What is the SMILES notation for 2-bromo-N-methylethanesulfonamide?
The canonical SMILES for 2-bromo-N-methylethanesulfonamide is CNS(=O)(=O)CCBr.
What is the InChIKey of 2-bromo-N-methylethanesulfonamide?
The InChIKey is AEHJCKTYLDYJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8BrNO2S/c1-5-8(6,7)3-2-4/h5H,2-3H2,1H3.
What are the key properties of 2-bromo-N-methylethanesulfonamide?
2-bromo-N-methylethanesulfonamide has a molecular weight of 202.07 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methylethanesulfonamide is sourced from PubChem (CID 84670420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).