2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

C21H27N3O4S — CID 53024812

About 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53024812) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
• PubChem CID: 53024812
• Molecular Formula: C21H27N3O4S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.17
• IUPAC Name: 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
• SMILES: Cc1cc(C)cc(S(=O)(=O)Nc2cnc(N3CCCCCCC3)c(C(=O)O)c2)c1
• InChI: InChI=1S/C21H27N3O4S/c1-15-10-16(2)12-18(11-15)29(27,28)23-17-13-19(21(25)26)20(22-14-17)24-8-6-4-3-5-7-9-24/h10-14,23H,3-9H2,1-2H3,(H,25,26)
• InChIKey: FATROPSLCBYLDB-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

The IUPAC name of 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53024812) is 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

The canonical SMILES for 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is Cc1cc(C)cc(S(=O)(=O)Nc2cnc(N3CCCCCCC3)c(C(=O)O)c2)c1.

What is the InChIKey of 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

The InChIKey is FATROPSLCBYLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-15-10-16(2)12-18(11-15)29(27,28)23-17-13-19(21(25)26)20(22-14-17)24-8-6-4-3-5-7-9-24/h10-14,23H,3-9H2,1-2H3,(H,25,26).

What are the key properties of 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 417.53 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).