N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide

C9H13BrN2O2S — CID 60890941

IUPACN-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide
SMILESO=S(=O)(CCc1ccncc1)NCCBr
InChIInChI=1S/C9H13BrN2O2S/c10-4-7-12-15(13,14)8-3-9-1-5-11-6-2-9/h1-2,5-6,12H,3-4,7-8H2
InChIKeyDKIFSJMRYSXIEH-UHFFFAOYSA-N
MW293.19 g/mol
LogP0.94
Rot. Bonds6

About N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide

N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide (PubChem CID 60890941) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide
PubChem CID60890941
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC NameN-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide
SMILESO=S(=O)(CCc1ccncc1)NCCBr
InChIInChI=1S/C9H13BrN2O2S/c10-4-7-12-15(13,14)8-3-9-1-5-11-6-2-9/h1-2,5-6,12H,3-4,7-8H2
InChIKeyDKIFSJMRYSXIEH-UHFFFAOYSA-N
XLogP0.94
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-2-pyridin-4-ylethanesulfonamide
CID 60892089
N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide
CID 107233960
N-[2-(4-hydroxyphenyl)ethyl]-2-pyridin-4-ylethanesulfonamide
CID 61017540
N-[(E)-4-aminobut-2-enyl]-2-pyridin-4-ylethanesulfonamide
CID 113414890
N-(2-ethylbutyl)-2-pyridin-4-ylethanesulfonamide
CID 115613329
N-(5-hydroxy-4-methylpentyl)-2-pyridin-4-ylethanesulfonamide
CID 103858835
N'-hydroxy-5-(2-pyridin-4-ylethylsulfonylamino)pentanimidamide
CID 77036641
N-methoxy-2-pyridin-4-ylethanesulfonamide
CID 64973891
N-(3,3-difluoro-2-hydroxypropyl)-2-pyridin-4-ylethanesulfonamide
CID 113318779
N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide
CID 113271109
N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide
CID 66089715
N-(4-amino-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide
CID 66089296

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide (CID 60890941) is N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide is O=S(=O)(CCc1ccncc1)NCCBr.
What is the InChIKey of N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide?
The InChIKey is DKIFSJMRYSXIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c10-4-7-12-15(13,14)8-3-9-1-5-11-6-2-9/h1-2,5-6,12H,3-4,7-8H2.
What are the key properties of N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide?
N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide has a molecular weight of 293.19 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide is sourced from PubChem (CID 60890941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).