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

C21H23ClF3N3O6S — CID 146054712

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

2-(azocan-1-yl)-5-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054712) has the molecular formula C21H23ClF3N3O6S and a molecular weight of 537.94 g/mol. Its IUPAC name is 2-(azocan-1-yl)-5-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(azocan-1-yl)-5-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054712
• Molecular Formula: C21H23ClF3N3O6S
• Molecular Weight: 537.94 g/mol
• Exact Mass: 537.09
• IUPAC Name: 2-(azocan-1-yl)-5-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1cc(NS(=O)(=O)c2ccccc2Cl)cnc1N1CCCCCCC1
• InChI: InChI=1S/C19H22ClN3O4S.C2HF3O2/c20-16-8-4-5-9-17(16)28(26,27)22-14-12-15(19(24)25)18(21-13-14)23-10-6-2-1-3-7-11-23;3-2(4,5)1(6)7/h4-5,8-9,12-13,22H,1-3,6-7,10-11H2,(H,24,25);(H,6,7)
• InChIKey: QJYZLVJBKPKTFQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.94
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(azocan-1-yl)-5-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054712) is 2-(azocan-1-yl)-5-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-(azocan-1-yl)-5-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(NS(=O)(=O)c2ccccc2Cl)cnc1N1CCCCCCC1.

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

The InChIKey is QJYZLVJBKPKTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S.C2HF3O2/c20-16-8-4-5-9-17(16)28(26,27)22-14-12-15(19(24)25)18(21-13-14)23-10-6-2-1-3-7-11-23;3-2(4,5)1(6)7/h4-5,8-9,12-13,22H,1-3,6-7,10-11H2,(H,24,25);(H,6,7).

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

2-(azocan-1-yl)-5-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 537.94 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azocan-1-yl)-5-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).