N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide

C13H21BrN2O2S — CID 113271109

IUPACN-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)CCc1ccncc1
InChIInChI=1S/C13H21BrN2O2S/c1-3-13(4-2,11-14)16-19(17,18)10-7-12-5-8-15-9-6-12/h5-6,8-9,16H,3-4,7,10-11H2,1-2H3
InChIKeyFWVBYZCONDLDJK-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.50
Rot. Bonds8

About N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide

N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide (PubChem CID 113271109) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide
PubChem CID113271109
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)CCc1ccncc1
InChIInChI=1S/C13H21BrN2O2S/c1-3-13(4-2,11-14)16-19(17,18)10-7-12-5-8-15-9-6-12/h5-6,8-9,16H,3-4,7,10-11H2,1-2H3
InChIKeyFWVBYZCONDLDJK-UHFFFAOYSA-N
XLogP2.50
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide (CID 113271109) is N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide is CCC(CC)(CBr)NS(=O)(=O)CCc1ccncc1.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide?
The InChIKey is FWVBYZCONDLDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-3-13(4-2,11-14)16-19(17,18)10-7-12-5-8-15-9-6-12/h5-6,8-9,16H,3-4,7,10-11H2,1-2H3.
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide?
N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide is sourced from PubChem (CID 113271109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).