5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine

C13H13BrN2O2S — CID 158819543

IUPAC5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine
SMILESNc1ncc(Br)cc1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H13BrN2O2S/c14-11-8-12(13(15)16-9-11)19(17,18)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,15,16)
InChIKeyVSKRAQZKKSDTPA-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.44
Rot. Bonds4

About 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine

5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine (PubChem CID 158819543) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine
PubChem CID158819543
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine
SMILESNc1ncc(Br)cc1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H13BrN2O2S/c14-11-8-12(13(15)16-9-11)19(17,18)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,15,16)
InChIKeyVSKRAQZKKSDTPA-UHFFFAOYSA-N
XLogP2.44
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine 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 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine?
The IUPAC name of 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine (CID 158819543) is 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine is Nc1ncc(Br)cc1S(=O)(=O)CCc1ccccc1.
What is the InChIKey of 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine?
The InChIKey is VSKRAQZKKSDTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-11-8-12(13(15)16-9-11)19(17,18)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,15,16).
What are the key properties of 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine?
5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine has a molecular weight of 341.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-phenylethylsulfonyl)pyridin-2-amine is sourced from PubChem (CID 158819543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).