N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide

C15H17BrN2O2S — CID 107233960

IUPACN-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide
SMILESO=S(=O)(CCc1ccncc1)NCc1ccc(CBr)cc1
InChIInChI=1S/C15H17BrN2O2S/c16-11-14-1-3-15(4-2-14)12-18-21(19,20)10-7-13-5-8-17-9-6-13/h1-6,8-9,18H,7,10-12H2
InChIKeyYFTKAZOHZRKRKE-UHFFFAOYSA-N
MW369.28 g/mol
LogP2.64
Rot. Bonds7

About N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide

N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide (PubChem CID 107233960) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide
PubChem CID107233960
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide
SMILESO=S(=O)(CCc1ccncc1)NCc1ccc(CBr)cc1
InChIInChI=1S/C15H17BrN2O2S/c16-11-14-1-3-15(4-2-14)12-18-21(19,20)10-7-13-5-8-17-9-6-13/h1-6,8-9,18H,7,10-12H2
InChIKeyYFTKAZOHZRKRKE-UHFFFAOYSA-N
XLogP2.64
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[4-(bromomethyl)phenyl]methyl]-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-[[4-(bromomethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 107233959
N-(2-bromoethyl)-2-pyridin-4-ylethanesulfonamide
CID 60890941
N-(2-aminoethyl)-2-pyridin-4-ylethanesulfonamide
CID 60892089
N-[2-(4-hydroxyphenyl)ethyl]-2-pyridin-4-ylethanesulfonamide
CID 61017540
N-[[3-(bromomethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 114298015
N-[(E)-4-aminobut-2-enyl]-2-pyridin-4-ylethanesulfonamide
CID 113414890
N-[4-(methylaminomethyl)phenyl]-2-pyridin-4-ylethanesulfonamide
CID 106911099
1-(4-aminophenyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 30056935
N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 107233984
N-(2-ethylbutyl)-2-pyridin-4-ylethanesulfonamide
CID 115613329
1-phenyl-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 669282
N-methoxy-2-pyridin-4-ylethanesulfonamide
CID 64973891

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide (CID 107233960) is N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide is O=S(=O)(CCc1ccncc1)NCc1ccc(CBr)cc1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide?
The InChIKey is YFTKAZOHZRKRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c16-11-14-1-3-15(4-2-14)12-18-21(19,20)10-7-13-5-8-17-9-6-13/h1-6,8-9,18H,7,10-12H2.
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide?
N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide has a molecular weight of 369.28 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide is sourced from PubChem (CID 107233960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).