5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C20H20Cl2F3N3O6S — CID 146054424

About 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054424) has the molecular formula C20H20Cl2F3N3O6S and a molecular weight of 558.36 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054424
• Molecular Formula: C20H20Cl2F3N3O6S
• Molecular Weight: 558.36 g/mol
• Exact Mass: 557.04
• IUPAC Name: 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC1CCN(c2ncc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H19Cl2N3O4S.C2HF3O2/c1-11-4-6-23(7-5-11)17-14(18(24)25)8-12(10-21-17)22-28(26,27)13-2-3-15(19)16(20)9-13;3-2(4,5)1(6)7/h2-3,8-11,22H,4-7H2,1H3,(H,24,25);(H,6,7)
• InChIKey: KJXYQFMIWCIXCV-UHFFFAOYSA-N
• XLogP: 4.76
• 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	558.36
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054424) is 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC1CCN(c2ncc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KJXYQFMIWCIXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4S.C2HF3O2/c1-11-4-6-23(7-5-11)17-14(18(24)25)8-12(10-21-17)22-28(26,27)13-2-3-15(19)16(20)9-13;3-2(4,5)1(6)7/h2-3,8-11,22H,4-7H2,1H3,(H,24,25);(H,6,7).

What are the key properties of 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 558.36 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).