6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid

C15H17N3O5S — CID 175318554

IUPAC6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CCNCOS(=O)(=O)Cc2ccccn2)nc1
InChIInChI=1S/C15H17N3O5S/c19-15(20)12-4-5-13(18-9-12)6-8-16-11-23-24(21,22)10-14-3-1-2-7-17-14/h1-5,7,9,16H,6,8,10-11H2,(H,19,20)
InChIKeyPNFDOJIKLBHQLS-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.81
Rot. Bonds9

About 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid

6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid (PubChem CID 175318554) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid
PubChem CID175318554
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CCNCOS(=O)(=O)Cc2ccccn2)nc1
InChIInChI=1S/C15H17N3O5S/c19-15(20)12-4-5-13(18-9-12)6-8-16-11-23-24(21,22)10-14-3-1-2-7-17-14/h1-5,7,9,16H,6,8,10-11H2,(H,19,20)
InChIKeyPNFDOJIKLBHQLS-UHFFFAOYSA-N
XLogP0.81
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid 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 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid (CID 175318554) is 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CCNCOS(=O)(=O)Cc2ccccn2)nc1.
What is the InChIKey of 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid?
The InChIKey is PNFDOJIKLBHQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c19-15(20)12-4-5-13(18-9-12)6-8-16-11-23-24(21,22)10-14-3-1-2-7-17-14/h1-5,7,9,16H,6,8,10-11H2,(H,19,20).
What are the key properties of 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid?
6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(pyridin-2-ylmethylsulfonyloxymethylamino)ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 175318554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).