1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide

C6H11BrN2O2S — CID 83085313

IUPAC1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide
SMILESCC(C#N)CN(C)S(=O)(=O)CBr
InChIInChI=1S/C6H11BrN2O2S/c1-6(3-8)4-9(2)12(10,11)5-7/h6H,4-5H2,1-2H3
InChIKeyNLQKDWMXEICGDT-UHFFFAOYSA-N
MW255.14 g/mol
LogP0.76
Rot. Bonds4

About 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide

1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide (PubChem CID 83085313) has the molecular formula C6H11BrN2O2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide
PubChem CID83085313
Molecular FormulaC6H11BrN2O2S
Molecular Weight255.14 g/mol
Exact Mass253.97
IUPAC Name1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide
SMILESCC(C#N)CN(C)S(=O)(=O)CBr
InChIInChI=1S/C6H11BrN2O2S/c1-6(3-8)4-9(2)12(10,11)5-7/h6H,4-5H2,1-2H3
InChIKeyNLQKDWMXEICGDT-UHFFFAOYSA-N
XLogP0.76
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide?
The IUPAC name of 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide (CID 83085313) is 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide is CC(C#N)CN(C)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide?
The InChIKey is NLQKDWMXEICGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrN2O2S/c1-6(3-8)4-9(2)12(10,11)5-7/h6H,4-5H2,1-2H3.
What are the key properties of 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide?
1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide has a molecular weight of 255.14 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 83085313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).