N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide

C8H18BrNO2S — CID 80674149

IUPACN-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide
SMILESCCC(CC)N(CCBr)S(C)(=O)=O
InChIInChI=1S/C8H18BrNO2S/c1-4-8(5-2)10(7-6-9)13(3,11)12/h8H,4-7H2,1-3H3
InChIKeyAAMYATDROJWQOX-UHFFFAOYSA-N
MW272.21 g/mol
LogP1.83
Rot. Bonds6

About N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide

N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide (PubChem CID 80674149) has the molecular formula C8H18BrNO2S and a molecular weight of 272.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide
PubChem CID80674149
Molecular FormulaC8H18BrNO2S
Molecular Weight272.21 g/mol
Exact Mass271.02
IUPAC NameN-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide
SMILESCCC(CC)N(CCBr)S(C)(=O)=O
InChIInChI=1S/C8H18BrNO2S/c1-4-8(5-2)10(7-6-9)13(3,11)12/h8H,4-7H2,1-3H3
InChIKeyAAMYATDROJWQOX-UHFFFAOYSA-N
XLogP1.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 51.83
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-pentan-3-ylmethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide (CID 80674149) is N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide is CCC(CC)N(CCBr)S(C)(=O)=O.
What is the InChIKey of N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide?
The InChIKey is AAMYATDROJWQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO2S/c1-4-8(5-2)10(7-6-9)13(3,11)12/h8H,4-7H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide?
N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide has a molecular weight of 272.21 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide is sourced from PubChem (CID 80674149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).