4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide

C13H14BrN3O2S — CID 65479793

IUPAC4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H14BrN3O2S/c14-11-12-3-5-13(6-4-12)20(18,19)17(9-1-7-15)10-2-8-16/h3-6H,1-2,9-11H2
InChIKeyJMEYBGSTMYQOLA-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.40
Rot. Bonds7

About 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide

4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide (PubChem CID 65479793) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
PubChem CID65479793
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H14BrN3O2S/c14-11-12-3-5-13(6-4-12)20(18,19)17(9-1-7-15)10-2-8-16/h3-6H,1-2,9-11H2
InChIKeyJMEYBGSTMYQOLA-UHFFFAOYSA-N
XLogP2.40
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide 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 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide (CID 65479793) is 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide?
The InChIKey is JMEYBGSTMYQOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c14-11-12-3-5-13(6-4-12)20(18,19)17(9-1-7-15)10-2-8-16/h3-6H,1-2,9-11H2.
What are the key properties of 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide?
4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide has a molecular weight of 356.25 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide is sourced from PubChem (CID 65479793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).